Sepinol
PubChem CID: 91884832
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| Compound Synonyms | Sepinol, 72061-63-3, (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one, CHEMBL3892618, AKOS032948794, FS-8989, (2R,3R)-2-(3,5-Dihydroxy-4-methoxyphenyl)-3,7-dihydroxychroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | COccO)cccc6O)))[C@H]OcccO)ccc6C=O)[C@@H]%10O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | AFCZAKZBCYSVSS-LSDHHAIUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sepinol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Sepinol |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O7/c1-22-16-10(18)4-7(5-11(16)19)15-14(21)13(20)9-3-2-8(17)6-12(9)23-15/h2-6,14-15,17-19,21H,1H3/t14-,15+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1O)[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O |
| 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 Gliricidia Sepium (Plant) Rel Props:Reference:ISBN:9788185042114