2'-Hydroxypiscerythrinetin
PubChem CID: 44257316
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| Compound Synonyms | 2'-Hydroxypiscerythrinetin, 5,7,2'-Trihydroxy-4',5'-dimethoxy-3'-prenylisoflavone, 5,7-dihydroxy-3-[2-hydroxy-4,5-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one, 5,7-dihydroxy-3-(2-hydroxy-4,5-dimethoxy-3-(3-methylbut-2-enyl)phenyl)chromen-4-one, CHEBI:178240, LMPK12050295, 126484-17-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6OC)))CC=CC)C)))))O))ccoccc6=O))cO)ccc6)O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[2-hydroxy-4,5-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | VLMKVYMUJPHEQB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2'-hydroxypiscerythrinetin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | 2'-Hydroxypiscerythrinetin |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| 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/C22H22O7/c1-11(2)5-6-13-20(25)14(9-18(27-3)22(13)28-4)15-10-29-17-8-12(23)7-16(24)19(17)21(15)26/h5,7-10,23-25H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1OC)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