8-O-methylretusin
PubChem CID: 5319771
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| Compound Synonyms | 8-O-methylretusin, Isoafrormosin, 37816-20-9, 7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one, Retusin 8-methyl ether, SPBio_001888, 8-methylretusin, Spectrum_000695, SpecPlus_000317, Spectrum2_001754, Spectrum3_000208, Spectrum4_001604, Spectrum5_000327, BSPBio_001795, KBioGR_001947, KBioSS_001175, DivK1c_006413, CHEMBL477720, SCHEMBL4293075, KBio1_001357, KBio2_001175, KBio2_003743, KBio2_006311, KBio3_001295, DTXSID90191259, CHEBI:108582, 7-hydroxy-8,4'-dimethoxyisoflavone, CCG-38805, LMPK12050135, NCGC00179000-01, 7-HYDROXY-8,4, -DIMETHOXYISOFLAVONE, BRD-K09100418-001-02-6, Q27187506, 7-hydroxy-8-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one, 7-hydroxy-8-methoxy-3-(4-methoxyphenyl)-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 7-hydroxy-8-methoxy-3-(4-methoxyphenyl)- |
|---|---|
| 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 | COcccccc6))ccoccc6=O))cccc6OC)))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 | 438.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| 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 | SELGEUSJRWRBQR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.008 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.754 |
| Synonyms | 8-methylretusin, 8-o-methylretusin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 8-O-methylretusin |
| 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/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3 |
| Smiles | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)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 Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euchresta Horsfieldii (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all