Protohypericin
PubChem CID: 164660
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| Compound Synonyms | Protohypericin, 548-03-8, 9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione, DTXSID30203269, 1,3,4,6,8,15-hexahydroxy-10,13-dimethyldibenzo[a,o]perylene-7,16-dione, 1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione, Dibenzo(a,o)perylene-7,16-dione, 1,3,4,6,8,15-hexahydroxy-10,11-dimethyl-, 7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,7,10,12,14(28),15,17,19(27),21,23,25-tridecaene-9,20-dione, 1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo(a,o)perylene-7,16-dione, 7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo(13.11.1.1^(2,10).0^(3,8).0^(19,27).0^(21,26).0^(14,28))octacosa-1,3,5,7,10,12,14(28),15,17,19(27),21,23,25-tridecaene-9,20-dione, 9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo(13.11.1.12,10.03,8.019,27.021,26.014,28)octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione, CHEMBL1078768, SCHEMBL19322741, SCHEMBL25937899, DTXCID80125760, CHEBI:204898, YLILOANQCQKPOD-UHFFFAOYSA-N, BCP29229, HY-N4139, AKOS030631733, DA-77170, FP157330, MS-29408, CS-0032211, NS00094673, 686-156-6, 7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1(2),(1)?.0(3),?.0(1)?,(2)?.0(2)(1),(2)?.0(1)?,(2)?]octacosa-1,3(8),4,6,10(28),11,13,15,17,19(27),21(26),22,24-tridecaene-9,20-dione, 7,11,13,16,18,22-HEXAHYDROXY-5,24-DIMETHYLHEPTACYCLO[13.11.1.1(2),(1)?.0(3),?.0(1)?,(2)?.0(2)(1),(2)?.0(1)?,(2)?]OCTACOSA-1,3(8),4,6,10,12,14(28),15,17,19(27),21(26),22,24-TRIDECAENE-9,20-DIONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCC3C4CCCC5CC6C(C)CCCC6C(C54)C2C13 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CC=O)cc=C6)cccc6O))cO)ccc6ccc%10c=CC=CC=O)c6cc%10ccc%14O)))O)))O)))))C))))))))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCCC2C1CC1CCCC3C4CCCC5CC6C(O)CCCC6C(C54)C2C13 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O8 |
| Scaffold Graph Node Bond Level | O=c1cccc2c1cc1cccc3c4cccc5cc6c(=O)cccc6c(c54)c2c13 |
| Inchi Key | DPKVSJZTYNGFAW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | hypericin,proto |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO |
| Compound Name | Protohypericin |
| Exact Mass | 506.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | 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/h3-8,33-38H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776