Sepiol
PubChem CID: 44257524
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| Compound Synonyms | Sepiol, 7,2',3'-Trihydroxy-4'-methoxyisoflavene, 60434-16-4, 3-(7-hydroxy-2H-chromen-3-yl)-6-methoxybenzene-1,2-diol, CHEBI:178308, DTXSID501186064, LMPK12080064, 2',3',7-trihydroxy-4'-methoxyisoflav-3-ene, 3-(7-Hydroxy-2H-1-benzopyran-3-yl)-6-methoxy-1,2-benzenediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Deep Smiles | COcccccc6O))O))C=CccOC6))cccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(7-hydroxy-2H-chromen-3-yl)-6-methoxybenzene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | C1=C(c2ccccc2)COc2ccccc21 |
| Inchi Key | XUHWJLMOAFPKEV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sepiol |
| Esol Class | Soluble |
| Functional Groups | cC=C(c)C, cO, cOC |
| Compound Name | Sepiol |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-7,17-19H,8H2,1H3 |
| Smiles | COC1=C(C(=C(C=C1)C2=CC3=C(C=C(C=C3)O)OC2)O)O |
| 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 Gliricidia Sepium (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084