Texasin
PubChem CID: 5281812
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| Compound Synonyms | Texasin, 897-46-1, 6,7-Dihydroxy-4'-methoxyisoflavone, 6,7-Dihydroxy-3-(4-methoxyphenyl)-4-benzopyrone, 6,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one, FORMONETIN, MMX87X8ZF3, 6,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one, CHEBI:9507, CHEMBL239028, EINECS 212-980-9, UNII-MMX87X8ZF3, SCHEMBL4728656, DTXSID10237860, BDBM50222287, LMPK12050101, 6,7-dihydroxy-4''-methoxyisoflavone, AKOS027381682, AC-31488, FD137990, HY-119822, CS-0078074, AC-542/21092014, Q27108415, 4H-1-Benzopyran-4-one, 6,7-dihydroxy-3-(4-methoxyphenyl)-, 4H-1-Benzopyran-4-one,6,7-dihydroxy-3-(4-methoxyphenyl)-, 6,7-DIHYDROXY-3-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6))ccoccc6=O))cccc6)O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18054, P16050, O15296 |
| Iupac Name | 6,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCWOYVFHJDNKIN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0625 |
| Logs | -3.543 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.65 |
| Synonyms | formonetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Texasin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 284.26 |
| 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 | -3.073764923809523 |
| Inchi | InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=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 Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:ISBN:9788172363178 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all