4H-1-Benzopyran-4-one, 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-
PubChem CID: 5488618
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| Compound Synonyms | Junipegenin A, 4H-1-Benzopyran-4-one, 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-, 76265-28-6, 5,7,3',5'-Tetrahydroxy-4'-methoxyisoflavone, DTXSID90227128, CHEBI:230758, 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one, LMPK12050273, 3',5,5',7-tetrahydroxy-4'-methoxyisoflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccO)cccc6O)))ccoccc6=O))cO)ccc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZVLHOXXOSELRF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.593 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.465 |
| Synonyms | junipegenin a |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 4H-1-Benzopyran-4-one, 3-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.26 |
| 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 | -3.122325608695652 |
| Inchi | InChI=1S/C16H12O7/c1-22-16-11(19)2-7(3-12(16)20)9-6-23-13-5-8(17)4-10(18)14(13)15(9)21/h2-6,17-20H,1H3 |
| Smiles | COC1=C(C=C(C=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O |
| Nring | 3.0 |
| 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 Iris Kemaonensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Polycarpos (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all