Temporary LOTUS id | LTS0228898 |
Name | Sesamin |
Canonical SMILES | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
2D SMILES | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
IUPAC name | 5-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole |
InChI | InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2 |
InChIKey | PEYUIKBAABKQKQ-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1c2ccc(cc2OC1)C3OCC4C(OCC34)c5ccc6OCOc6c5 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids | Lignans | Furofuranoid lignans |
Total atom number | 44 |
Heavy atom number | 26 |
Bond count | 31 |
Number of carbons | 20 |
Minimal number of rings | 6 |
Maximal number of rings | 9 |
NP-likeness score | 1 |
Alogp | 2.24 |
Alogp2 | 5 |
Apol | 52.0143 |
Bpol | 31.1737 |
EccentricConnectivityIndexDescriptor | 618 |
FmfDescriptor | 1 |
Fsp3 | 0.4 |
FragmentComplexityDescriptor | 1751.06 |
PetitjeanNumber | 0.4615 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 1694 |
Xlogp | 2.746 |
ZagrebIndex | 154 |
TopoPSA | 55.38 |