Pseudohypericin
PubChem CID: 4978
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| Compound Synonyms | pseudohypericin, 55954-61-5, MQ0U4663ZO, HSDB 8107, MFCD00133794, 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione, DTXSID00204541, Phenanthro(1,10,9,8-opgra)perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-, stereoisomer, PSEUDOHYPERICIN (CONSTITUENT OF ST. JOHN'S WORT) [DSC], C30H16O9, PHENANTHRO(1,10,9,8-OPQRA)PERYLENE-7,14-DIONE, 1,3,4,6,8,13-HEXAHYDROXY-10-(HYDROXYMETHYL)-11-METHYL-, UNII-MQ0U4663ZO, Psuedohypericin, 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo(13.11.1.12,10.03,8.04,25.019,27.021,26.014,28)octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione, BIDD:PXR0086, SCHEMBL25982, Pseudohypericin , HPLC Grade, DTXCID30127032, YXBUQQDFTYOHQI-UHFFFAOYSA-N, Pseudohypericin, >=95% (HPLC), BCP15641, Pseudohypericin, analytical standard, BDBM50333880, HSCI1_000222, LMPK13040014, NSC624609, FP65509, NSC-624609, SMP2_000351, hexahydroxy-(hydroxymethyl)-methyl-[?]dione, NS00094601, PSEUDOHYPERICIN (CONSTITUENT OF ST. JOHN'S WORT), 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 5,9,11,18,22,24-hexahydroxy-13-(hydroxymethyl)-16-methyloctacyclo[13.11.1.1(2),(1)?.0(3),?.0?,(2)?.0(1)?,(2)?.0(2)(1),(2)?.0(1)?,(2)?]octacosa-1,3,5,8,10(28),11,13,15(27),16,18,21(26),22,24-tridecaene-7,20-dione, 611-335-2 |
|---|---|
| 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 | CC1CCC2C3CCC(C)C4CC5CCCC6C7CCCC8CC1C2C(C87)C(C56)C43 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCC=CC=O)ccc6cC=CC=O)cc6cc%10ccc%14O))cO)ccc6cc%10cc%14O))cO)cc6O))))))))O))))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Pyrenes |
| Scaffold Graph Node Level | OC1CCC2C3CCC(O)C4CC5CCCC6C7CCCC8CC1C2C(C87)C(C56)C43 |
| Classyfire Subclass | Benzopyrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione |
| Class | Pyrenes |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.5 |
| Superclass | Benzenoids |
| Subclass | Benzopyrenes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H16O9 |
| Scaffold Graph Node Bond Level | O=c1ccc2c3ccc(=O)c4cc5cccc6c7cccc8cc1c2c(c87)c(c56)c43 |
| Inchi Key | NODGUBIGZKATOM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hypericin, pseudo |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c=O, cO |
| Compound Name | Pseudohypericin |
| Kingdom | Organic compounds |
| Exact Mass | 520.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Benzopyrenes |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:ISBN:9780896038776