Phyto4Health

Rauniticine

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL486933
PubChem: 72338
IUPAC: methyl (1S,15S,16R,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
Standard InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15+,16+,19+/m1/s1
Standard InChI Key: GRTOGORTSDXSFK-OYWVLEMYSA-N
SMILES: COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C

Molecular propeties

AlogP: 3.18
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 1
Rotatable bonds: 1
Number of rings: 5
Molecular Weight: 352.18
Topological polar surface area: 54.6
Number of aromatic rings: 2
Fsp3: 0.476
Number of carbons: 21

Plant sources

Part of plant Plant name Ref.
PlantCapsicum annuum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.