Licoisoflavone B
PubChem CID: 5481234
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| Compound Synonyms | Licoisoflavone B, 66056-30-2, UNII-LR156FQ2XS, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one, LR156FQ2XS, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one, DTXSID70216257, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl, LicoisoflavoneB, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-3-(5-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-YL)-, 5,7-Dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, CHEMBL463741, SCHEMBL26113644, DTXCID70138748, HY-N3388, RCA05630, LMPK12050309, AKOS032949066, DA-54915, MS-25457, CS-0024071, D84919, Q27283136 |
|---|---|
| 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 | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OcccO)ccc6)occc6=O))cccccc6O))C=CCO6)C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, Q16236 |
| Iupac Name | 5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIZPADOTOCPASX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 1.0 |
| Synonyms | lico isoflavone b, licoisoflavone b |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Licoisoflavone B |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -4.177905015384616 |
| Inchi | InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-9,21-23H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC(=CC(=C4C3=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 Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 5. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sophora Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all