Secondary metabolite: 4-Hydroxysesamin
Summary
Molecular formula: C20H18O7
SMILES: OC1O[C@H]([C@H]2[C@@H]1[C@@H](OC2)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2InChI: InChI=1S/C20H18O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-21H,7-9H2/t12-,17-,18+,19+,20?/m1/s1InChIKey: AWLJZFUREZNLGG-RXABKWRFSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lignans, neolignans and related compoundsClass: Furanoid lignans
Synonymous chemical names:4-hydroxysesamin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 370.36 |
| Log P | RDKit | 2.54 |
| Topological polar surface area (Å2) | RDKit | 75.61 |
| Number of hydrogen bond acceptors | RDKit | 7 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 20 |
| Number of heavy atoms | RDKit | 27 |
| Number of heteroatoms | RDKit | 7 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 5 |
| Stereochemical complexity | RDKit | 0.25 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 12 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.4 |
| Shape complexity | RDKit | 0.4 |
| Number of rotatable bonds | SwissADME | 2 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 4 |
| Number of aliphatic rings | RDKit | 4 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 2 |
| Total number of rings | RDKit | 6 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 2 |
| Number of saturated rings | RDKit | 2 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 6 |
