Oritavancin (CED0006634)

Record Information

Version

1.0

Creation Date

2026-04-14 15:26:30 UTC

Update Date

2026-09-01 12:02:06 UTC

SynCED ID

CED0006634

Secondary Accession Numbers

CHEM129037

Identification

Common Name

Oritavancin

Class

Small Molecule

Description

Oritavancin is an organic compound with the formula C86H97Cl3N10O26. Oritavancin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,793 g/mol, Oritavancin is a heavy molecule. This compound is found in antibacterials used in healthcare, pharmaceuticals, and veterinary products, and is administered via intravenous exposure. In terms of biological activity, Oritavancin acts as an inhibitor of the protein target dihydropteroate synthase (folP).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈₆H₉₇Cl₃N₁₀O₂₆

Average Molecular Mass

1793.101 g/mol

Monoisotopic Mass

1790.564 g/mol

CAS Registry Number

171099-57-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)C2=CC=C(OC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NCC5=CC=C(C=C5)C5=CC=C(Cl)C=C5)[C@@H](O)[C@H](C)O4)C4=CC(=C3)[C@@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H]1C3=CC(=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H](NC(=O)[C@@H](NC1=O)[C@H](O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)C1=CC(Cl)=C(O4)C=C1)C(O)=O)C(Cl)=C2

InChI Identifier

InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1

InChI Key

VHFGEBVPHAGQPI-LXKZPTCJSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

antimicrobial agent (PMC11902043 , PMC4536949 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
COVID-19	Not Available	Not Available	Not Available	PMC10602133
infectious disease	Not Available	Not Available	Not Available	PMC11902043
Methicillin-Resistant Staphylococcus aureus	Not Available	Not Available	Not Available	PMC13074742
Vancomycin-Resistant Enterococci	Not Available	Not Available	Not Available	PMC13074742

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000347	Antibacterials?Antibacterials are synthetic chemicals designed to inhibit the growth of bacteria, widely used in various applications including medical treatments, veterinary care, and agricultural practices.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs02255	Water	Aquatic systems & sediments	PMC6325200

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cathepsin B	P07858	Humans	Known	Not Available
Click to view 3D structure	UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase	P17443	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.459 Applicability Domain 0.848 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.848 Statistical Significance 0.0554 Supporting Reference Compounds 487 E-value 431.518
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.848 Statistical Significance 0.0617 Supporting Reference Compounds 297 E-value 480.485
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.848 Statistical Significance 0.0207 Supporting Reference Compounds 112 E-value 161.381
Click to view 3D structure	Oxytocin-like receptor	Q5D7U5	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.21 Low confidence Statistical Significance 0.019 Supporting Reference Compounds 2 E-value 147.602
Click to view 3D structure	Oxytocin receptor	P30559	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.21 Low confidence Statistical Significance 0.1432 Supporting Reference Compounds 56 E-value 1114.49
Click to view 3D structure	Endothelin-1 receptor	P21450	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.195 Low confidence Statistical Significance 0.0277 Supporting Reference Compounds 1 E-value 215.331
Click to view 3D structure	B-cell receptor CD22	P20273	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.208 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 3 E-value 30.2833
Click to view 3D structure	Vasopressin V1b receptor	P47901	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.202 Low confidence Statistical Significance 0.1296 Supporting Reference Compounds 31 E-value 1009.0
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.2 Low confidence Statistical Significance 0.3908 Supporting Reference Compounds 229 E-value 3042.43
Click to view 3D structure	Vasopressin V1a receptor	P37288	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.197 Low confidence Statistical Significance 0.3686 Supporting Reference Compounds 85 E-value 2869.29
Click to view 3D structure	Voltage-dependent calcium channel alpha-1 subunit	O18323	Blattella germanica	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 0.0252 Supporting Reference Compounds 1 E-value 196.414
Click to view 3D structure	Vasopressin V2 receptor	P30518	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.197 Low confidence Statistical Significance 0.2882 Supporting Reference Compounds 58 E-value 2243.77
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.216 Low confidence Statistical Significance 0.2408 Supporting Reference Compounds 96 E-value 1874.77
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.2 Low confidence Statistical Significance 0.4018 Supporting Reference Compounds 164 E-value 3128.14
Click to view 3D structure	Beclin-1	Q14457	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 0.0277 Supporting Reference Compounds 1 E-value 216.032
Click to view 3D structure	Tumor necrosis factor receptor superfamily member 10B	O14763	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 0.0253 Supporting Reference Compounds 1 E-value 197.192
Click to view 3D structure	Alpha-amylase	P56634	Tenebrio molitor	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 0.0186 Supporting Reference Compounds 1 E-value 144.955
Click to view 3D structure	DIS3-like exonuclease 2	Q8IYB7	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 3.70e-04 Supporting Reference Compounds 1 E-value 2.88042
Click to view 3D structure	Endothelin receptor type B	P28088	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.195 Low confidence Statistical Significance 0.0268 Supporting Reference Compounds 4 E-value 208.714
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.2 Low confidence Statistical Significance 0.4018 Supporting Reference Compounds 186 E-value 3128.14
Click to view 3D structure	B-cell receptor CD22	P35329	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.208 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 3 E-value 73.2561
Click to view 3D structure	Oxytocin receptor	P70536	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.21 Low confidence Statistical Significance 0.1769 Supporting Reference Compounds 29 E-value 1377.15
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.207 Low confidence Statistical Significance 0.7625 Supporting Reference Compounds 331 E-value 5936.0
Click to view 3D structure	Plasma kallikrein	P03952	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.198 Low confidence Statistical Significance 0.5692 Supporting Reference Compounds 158 E-value 4431.26