Protopseudohypericin
PubChem CID: 171335
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| Compound Synonyms | Protopseudohypericin, 54328-09-5, 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methylheptacyclo[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, QHJ45RLC3Q, DTXSID70202695, BCP29230, ECA32809, HY-N2139, AKOS030573653, FS-7083, DA-77172, CS-0018690, NS00094777, 1,3,4,6,8,15-Hexahydroxy-10-(hydroxymethyl)-13-methyldibenzo[a,o]perylene-7,16-dione, Dibenzo[a,o]perylene-7,16-dione, 1,3,4,6,8,15-hexahydroxy-10-(hydroxymethyl)-13-methyl-, 7,11,13,16,18,22-hexahydroxy-5-(hydroxymethyl)-24-methylheptacyclo[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 | 176.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCC3C4CCCC5CC6C(C)CCCC6C(C54)C2C13 |
| Deep Smiles | OCC=CC=O)cc=C6)cccc6O))cO)ccc6ccc%10c=CC=CC=O)c6cc%10ccc%14O)))O)))O)))))C))))))))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCCC2C1CC1CCCC3C4CCCC5CC6C(O)CCCC6C(C54)C2C13 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methylheptacyclo[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 | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H18O9 |
| Scaffold Graph Node Bond Level | O=c1cccc2c1cc1cccc3c4cccc5cc6c(=O)cccc6c(c54)c2c13 |
| Inchi Key | KBECZWWSHDRKOW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hypericin,proto-pseudo |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO |
| Compound Name | Protopseudohypericin |
| Exact Mass | 522.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.5 |
| 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/C30H18O9/c1-9-2-11-19(13(32)3-9)29(38)25-17(36)6-15(34)23-24-16(35)7-18(37)26-28(24)22(21(11)27(23)25)12-4-10(8-31)5-14(33)20(12)30(26)39/h2-7,31,34-39H,8H2,1H3 |
| 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)CO)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