Phyto4Health

2beta,3alpha-Epitaondiol

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL469832
PubChem: 11384395
IUPAC: (1S,2R,11R,14S,15R,18S,20R)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6,18-diol
Standard InChI: InChI=1S/C27H40O3/c1-16-13-18(28)14-17-15-21-26(5)10-7-19-24(2,3)22(29)9-11-25(19,4)20(26)8-12-27(21,6)30-23(16)17/h13-14,19-22,28-29H,7-12,15H2,1-6H3/t19-,20-,21+,22-,25-,26-,27+/m0/s1
Standard InChI Key: LRMHPGVONLYGQD-XFNQIGALSA-N
SMILES: Oc1cc2C[C@H]3[C@@](Oc2c(c1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O

Molecular propeties

AlogP: 6.02
Hydrogen bonds acceptors: 3
Hydrogen bonds donors: 2
Rotatable bonds: 0
Number of rings: 5
Molecular Weight: 412.3
Topological polar surface area: 49.7
Number of aromatic rings: 1
Fsp3: 0.778
Number of carbons: 27

Plant sources

Part of plant Plant name Ref.
PlantPolygala sibirica

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.