Piscerythrone
PubChem CID: 12314353
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| Compound Synonyms | Piscerythrone, 6506-96-3, 5,7,2',4'-Tetrahydroxy-5'-methoxy-3'-prenylisoflavone, 3-[2,4-dihydroxy-5-methoxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one, 3-(2,4-dihydroxy-5-methoxy-3-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxychromen-4-one, LMPK12050289, 2',4',5,7-Tetrahydroxy-5'-methoxy-3'-(3-methyl-2-butenyl)isoflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6O))CC=CC)C)))))O))ccoccc6=O))cO)ccc6)O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2,4-dihydroxy-5-methoxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H20O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | LNKQZQNXQQZHHW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | piscerythrone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Piscerythrone |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O7/c1-10(2)4-5-12-19(24)13(8-17(27-3)20(12)25)14-9-28-16-7-11(22)6-15(23)18(16)21(14)26/h4,6-9,22-25H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1O)OC)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042053