Bavachromanol
PubChem CID: 5321790
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| Compound Synonyms | Bavachromanol, SCHEMBL14523859, LMPK12120078, (E)-1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, 74061-77-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCC2CCCCC21 |
| Np Classifier Class | Chalcones |
| Deep Smiles | Occcccc6))/C=C/C=O)cccccc6OCC)C)CC6)O))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCC2CCCOC21 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1cccc2c1OCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGEVDAKDRYGXKU-WEVVVXLNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.227 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.858 |
| Synonyms | bavachromanol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Bavachromanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9849250000000005 |
| Inchi | InChI=1S/C20H20O5/c1-20(2)18(24)11-15-17(23)10-8-14(19(15)25-20)16(22)9-5-12-3-6-13(21)7-4-12/h3-10,18,21,23-24H,11H2,1-2H3/b9-5+ |
| Smiles | CC1(C(CC2=C(C=CC(=C2O1)C(=O)/C=C/C3=CC=C(C=C3)O)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Source_db:cmaup_ingredients