Phyto4Health

3Beta,13Beta-Dihydroxyurs-11-En-28-Oic Acid

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL498254
PubChem: 44583862
IUPAC: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14aS,14bR)-10,14a-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid
Standard InChI: InChI=1S/C30H48O4/c1-18-8-14-29(24(32)33)17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,34)23(29)19(18)2/h10,15,18-23,31,34H,8-9,11-14,16-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1
Standard InChI Key: APGMOSJLBDURNK-RUOWOPRNSA-N
SMILES: C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]1(O)C=C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O

Molecular propeties

AlogP: 6.06
Hydrogen bonds acceptors: 3
Hydrogen bonds donors: 3
Rotatable bonds: 1
Number of rings: 5
Molecular Weight: 472.36
Topological polar surface area: 77.8
Number of aromatic rings: 0
Fsp3: 0.9
Number of carbons: 30

Plant sources

Part of plant Plant name Ref.
PlantMalva sylvestris
PlantNerium oleander
PlantNerium oleander

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.