Allolicoisoflavone A
PubChem CID: 5481228
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| Compound Synonyms | Allolicoisoflavone A, UNII-OEL77NM46K, OEL77NM46K, 82448-67-7, CHEBI:69085, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-5,7-dihydroxy-, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-5,7-dihydroxy-, 2',4',5,7-tetrahydroxy-5'-(3-methyl-2-butenyl)isoflavone, 3-(2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-5,7-dihydroxy-4H-chromen-4-one, 3-[2,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one, 3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one, CHEMBL1929044, Q27137424 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCcccccc6O)))O))ccoccc6=O))cO)ccc6)O))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHPDMWPIFCRONU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 3.0 |
| Synonyms | allolicoisoflavone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Allolicoisoflavone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| 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 |
| Esol | -4.467904215384616 |
| Inchi | InChI=1S/C20H18O6/c1-10(2)3-4-11-5-13(16(23)8-15(11)22)14-9-26-18-7-12(21)6-17(24)19(18)20(14)25/h3,5-9,21-24H,4H2,1-2H3 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)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 Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piscidia Piscipula (Plant) Rel Props:Reference:ISBN:9788172362461