Erythrinin A
PubChem CID: 10381321
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| Compound Synonyms | Erythrinin A, 63807-86-3, 7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, DTXSID901146462, LMPK12050034, FS-7598, XE161740, 7-(4-Hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one, 2H,6H-Benzo[1,2-b:5,4-ba(2)]dipyran-6-one, 7-(4-hydroxyphenyl)-2,2-dimethyl-, 7-(4-Hydroxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | Occcccc6))ccoccc6=O))cccc6)OCC=C6))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O4 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | GGGQCONNJCHXIR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | erythrinin a |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Erythrinin A |
| Exact Mass | 320.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.3 |
| 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/C20H16O4/c1-20(2)8-7-13-9-15-18(10-17(13)24-20)23-11-16(19(15)22)12-3-5-14(21)6-4-12/h3-11,21H,1-2H3 |
| Smiles | CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC=C(C=C4)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 Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788185042138