Parvisoflavone A
PubChem CID: 11710066
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| Compound Synonyms | Parvisoflavone A, parvisoflavones-A, CHEMBL469631, CHEBI:175498, DTXSID401128073, LMPK12050311, 50277-01-5, 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one, 3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI, 3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-ba(2)]dipyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6)O))ccoccc6=O))cO)ccc6C=CCO6)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Phaseolus aureus (mung bean). Parvisoflavone A is found in pulses. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C3CCCOC3CCC12 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoisoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNSFANUGPIQSTR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI, Parvisoflavones-a, 3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9ci, parvisoflavone a |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Parvisoflavone A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.177905015384616 |
| Inchi | InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=C(C=C(C=C4)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoisoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vigna Radiata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729