Phyto4Health

Rauwolscine

Representations & DB's id

ChEBI: CHEBI:48562
ChEMBL: CHEMBL10347
PubChem: 643606
IUPAC: methyl (1S,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Standard InChI: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1
Standard InChI Key: BLGXFZZNTVWLAY-DIRVCLHFSA-N
SMILES: COC(=O)[C@@H]1[C@@H](O)CC[C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1

Molecular propeties

AlogP: 2.65
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 2
Rotatable bonds: 1
Number of rings: 5
Molecular Weight: 354.19
Topological polar surface area: 65.6
Number of aromatic rings: 2
Fsp3: 0.571
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantRosa gallica

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Ki3.5 nMAlpha-1d adrenergic receptorP25100
Ki4400 nMAlpha-1a adrenergic receptorP35348
Ki2270 nMAlpha-1b adrenergic receptorP35368
Ki1320 nMAlpha-1d adrenergic receptorP25100
IC5016 nMAlpha-2c adrenergic receptorP18825