Mrv0541 05061307382D          

 38 44  0  0  0  0            999 V2000
    6.4641    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1941    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  2  0  0  0  0
 20 14  1  0  0  0  0
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 22 12  1  0  0  0  0
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 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
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 27 21  2  0  0  0  0
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 28 26  1  0  0  0  0
 29 19  1  0  0  0  0
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 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
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 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 29  2  0  0  0  0
 38 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028268

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C3=C4C(O)=CC(O)=C5C(=O)C6=C(C=C(C)C=C6O)C(C2=C13)=C45

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,31-36H,1-2H3

> <INCHI_KEY>
YLILOANQCQKPOD-UHFFFAOYSA-N

> <FORMULA>
C30H18O8

> <MOLECULAR_WEIGHT>
506.4591

> <EXACT_MASS>
506.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.1511340881561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21(26),22,24-tridecaene-9,20-dione

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
8.024315344666666

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.471227883026972

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5294788338363703

> <JCHEM_PKA_STRONGEST_BASIC>
11.29126967391554

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
140.2336

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1²,¹⁰.0³,⁸.0¹⁹,²⁷.0²¹,²⁶.0¹⁴,²⁸]octacosa-1(27),2(28),3(8),4,6,10,12,14,16,18,21(26),22,24-tridecaene-9,20-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Protohypericin

> <CAS>
548-03-8

> <TYPES>
PFAS; Phytotoxin

$$$$