Mrv1909 02012019482D          

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M  END
> <DATABASE_ID>
DB13014

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2C3=C(C)C=C(O)C4=C3C3=C5C2=C(C(O)=C1)C(=O)C1=C5C(=C(O)C=C1O)C1=C(O)C=C(O)C(C4=O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3

> <INCHI_KEY>
BTXNYTINYBABQR-UHFFFAOYSA-N

> <FORMULA>
C30H16O8

> <MOLECULAR_WEIGHT>
504.4432

> <EXACT_MASS>
504.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.683388285350225

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98251481710413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,11,18,22,24-hexahydroxy-13,16-dimethyloctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
7.698294890666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.9955408984412895

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.031471087810825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1552467186335535

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
139.3118

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13014

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Hypericin

> <SYNONYMS>
Hipericina; Hypericin; Hypéricine; Hypericum red; Hyperizin

$$$$