Bavachinin
PubChem CID: 10337211
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| Compound Synonyms | Bavachinin, 19879-30-2, Bavachinin A, 7-O-Methylbavachin, VL3EV483SZ, 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-buten-1-yl)-, (2S)-, UNII-VL3EV483SZ, BRN 3629340, 4'-Hydroxy-7-methoxy-6-(3-methyl-2-butenyl)flavanone, (2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, 5-18-04-00132 (Beilstein Handbook Reference), (S)-2-(4-Hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one, (2S)-2,3-DIHYDRO-2-(4-HYDROXYPHENYL)-7-METHOXY-6-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-4-ONE, Flavanone, 4'-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-, MFCD06858307, 4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methyl-2-butenyl)-, (S)-, Bavachinin (Standard), SCHEMBL4220751, CHEMBL1551302, HY-N0234R, CHEBI:184255, EX-A3649, HY-N0234, BDBM50084040, s3878, AKOS032962310, Bavachinin, >=95% (LC/MS-ELSD), CCG-208380, CS-3751, FB74197, NCGC00163517-01, AC-31454, BS-15784, DA-50947, NS00097154, SR-05000002282, SR-05000002282-2, Z2037316850, (2S)-2-(4-HYDROXYPHENYL)-7-METHOXY-6-(3-METHYLBUT-2-EN-1-YL)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccO[C@@H]CC=O)c6cc%10CC=CC)C)))))))))cccccc6))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9NUW8, P51450, Q03164, Q9UBT6, P11021, O42275, P81908, P37231, O00748, P23141 |
| Iupac Name | (2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT50, NPT99, NPT203, NPT166 |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VOCGSQHKPZSIKB-FQEVSTJZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.987 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.724 |
| Synonyms | 7-o-methyl bavachin, 7-o-methylbavachin, bavachinin, bavachinin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Bavachinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.8327986 |
| Inchi | InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1OC)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients