Sappanone B
PubChem CID: 13888976
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| Compound Synonyms | sappanone B, (3R)-3-[(3,4-dihydroxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one, 104778-15-6, (3R)-3-((3,4-dihydroxyphenyl)methyl)-3,7-dihydroxy-2H-chromen-4-one, CHEMBL477778, SCHEMBL13982626, AKOS040736406, (R)-3-(3,4-Dihydroxybenzyl)-3,7-dihydroxychroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CCC2CCCCC21 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | Occcccc6)OC[C@]C6=O))O)Ccccccc6)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P12931, P35968 |
| Iupac Name | (3R)-3-[(3,4-dihydroxyphenyl)methyl]-3,7-dihydroxy-2H-chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTLMXNHNFFXBHW-MRXNPFEDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Logs | -2.972 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.973 |
| Synonyms | sappanone-b |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Sappanone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| 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 | -2.9559847636363634 |
| Inchi | InChI=1S/C16H14O6/c17-10-2-3-11-14(6-10)22-8-16(21,15(11)20)7-9-1-4-12(18)13(19)5-9/h1-6,17-19,21H,7-8H2/t16-/m1/s1 |
| Smiles | C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC(=C(C=C3)O)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