Bavachin
PubChem CID: 14236566
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| Compound Synonyms | Bavachin, 19879-32-4, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-, (2S)-, (S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one, (2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CORYFOLIN, corylifolin (flavonoid), DTXSID70415783, Bavachin (Standard), MFCD11617359, CHEMBL469444, SCHEMBL4223610, HY-N0233R, DTXCID40366632, HY-N0233, NSC808860, s5469, AKOS032962062, CCG-267746, CS-6113, FB73916, NSC-808860, AC-34020, AS-75959, DA-50946, (2s)-2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one, (2S)-7-HYDROXY-2-(4-HYDROXYPHENYL)-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 | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCcccC=O)C[C@H]Oc6cc%10O)))))cccccc6))O)))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11511 |
| Iupac Name | (2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O4 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAUREGNZECGNQS-IBGZPJMESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.953 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.569 |
| Synonyms | bavachin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | Bavachin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| 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 | -4.6187312 |
| Inchi | InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)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 Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lespedeza Cyrtobotrya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all