SCS-C003080
22,23-dihydrostellettin D
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Malabaricane triterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Jaspis sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Jaspis
Species
NA
Hainan Island
DOI:
10.1039/b603047p
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
508.7 Da
Threshold ≤ 500
ALogP
6.83
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C32H44O5
Molecular Weight:
508.6990 Da
SMILES:
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C(C)/C=C/C=C(\C)[C@H]4CC=C(C)C(=O)O4)C(=O)C[C@@H]23)C1(C)C
InChIKey:
ADXUEDCQNYZLSK-WIBMFYQESA-N
InChI:
InChI=1S/C32H44O5/c1-19(24-13-12-21(3)29(35)37-24)10-9-11-20(2)28-23(34)18-26-31(7)17-15-27(36-22(4)33)30(5,6)25(31)14-16-32(26,28)8/h9-12,24-27H,13-18H2,1-8H3/b11-9+,19-10+,28-20+/t24-,25+,26+,27+,31+,32+/m1/s1
Calculated Properties
ALogP:
6.830 lipophilicity
TPSA:
69.67 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6562 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003080
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Malabaricane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.