3-Deoxysappanone B
PubChem CID: 57396358
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| Compound Synonyms | (3S)-3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one, CHEMBL1916186 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CCC2CCCCC21 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | Occcccc6)OC[C@@H]C6=O))Ccccccc6)O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCUXSQJYIWEGRG-JTQLQIEISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.693 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.562 |
| Synonyms | 3-deoxysappanone-b |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 3-Deoxysappanone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -3.3548117428571427 |
| Inchi | InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1 |
| Smiles | C1[C@@H](C(=O)C2=C(O1)C=C(C=C2)O)CC3=CC(=C(C=C3)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 Biancaea Sappan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Source_db:npass_chem_all