3-(2,4-Dimethoxyphenyl)-7-hydroxychromen-4-one
PubChem CID: 5781145
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| Compound Synonyms | 2'-METHOXYFORMONETIN, 2'-methoxyformononetin, 1891-01-6, 3-(2,4-dimethoxyphenyl)-7-hydroxychromen-4-one, 3-(2,4-Dimethoxyphenyl)-7-hydroxy-4H-chromen-4-one, KBio2_001217, Spectrum_000737, SpecPlus_000117, Spectrum2_000188, Spectrum3_000212, Spectrum4_001614, Spectrum5_000367, BSPBio_001823, KBioGR_001987, KBioSS_001217, SPECTRUM201310, DivK1c_006213, SCHEMBL234355, SPBio_000115, CHEMBL1087126, KBio1_001157, KBio2_003785, KBio2_006353, KBio3_001323, CHEBI:182092, SSRCYGATNWFTBJ-UHFFFAOYSA-N, CCG-38396, 7-Hydroxy-2',4'-dimethoxyisoflavone, SDCCGMLS-0066420.P001, NCGC00095503-01, NCGC00095503-02, NCGC00178978-01, XH161603, 3-(2,4-dimethoxy-phenyl)-7-hydroxy-chromen-4-one, BRD-K84390227-001-02-2, BRD-K84390227-001-03-0, 2'-Methoxyformononetin, 3-(2,4-Dimethoxyphenyl)-7-hydroxychromen-4-one, 3-(2,4-Dimethoxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 3-(2,4-Dimethoxyphenyl)-7-hydroxychromen-4-one, 3-(2,4-Dimethoxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one, 7-Hydroxy-2',4'-dimethoxy-isoflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccOC))ccc6ccoccc6=O))cccc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, P00352, P15428, P08684, n.a., Q9Y6L6, Q9NPD5 |
| Iupac Name | 3-(2,4-dimethoxyphenyl)-7-hydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT149, NPT48, NPT94, NPT151, NPT109 |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSRCYGATNWFTBJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.756 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.855 |
| Synonyms | 2'-methoxyformononetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 3-(2,4-Dimethoxyphenyl)-7-hydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| 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 | -3.277004618181818 |
| Inchi | InChI=1S/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3 |
| Smiles | COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)OC |
| 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 Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9770972795006