Erythbigenin
PubChem CID: 15689639
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| Compound Synonyms | Erythbigenin, 137217-88-0, 6'-Prenylpiscidone, XP161948, 3-[3,4-dihydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one, 5,7,3?,4?-Tetrahydroxy-5?-methoxy-2?,6?-diprenylisoflavone, 3-[3,4-Dihydroxy-5-methoxy-2,6-bis(3-methyl-2-buten-1-yl)phenyl]-5,7-dihy droxy-4H-1-benzopyran-4-one, Erythbigenin |
|---|---|
| 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 | COccO)cO)ccc6CC=CC)C)))))ccoccc6=O))cO)ccc6)O))))))))))CC=CC)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,4-dihydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | QRBBKWLOIYMFQP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | erythbigenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Erythbigenin |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H28O7/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)25(31)24(16)30)18-12-33-20-11-15(27)10-19(28)22(20)23(18)29/h6-7,10-12,27-28,30-31H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=C(C(=C(C(=C1O)O)OC)CC=C(C)C)C2=COC3=CC(=CC(=C3C2=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