SCS-C006735
stellettin H
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
Rhabdastrella globostellata
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Rhabdastrella
Species
Rhabdastrella globostellata
South China Sea
DOI:
10.3390/md23120466
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
508.7 Da
Threshold ≤ 500
ALogP
7.16
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
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=C\C=C(/C)C(=O)O)C(=O)C[C@@H]23)C1(C)C
InChIKey:
XTFWFHCPBVMHAV-MPVOXZDFSA-N
InChI:
InChI=1S/C32H44O5/c1-20(12-10-14-22(3)29(35)36)11-9-13-21(2)28-24(34)19-26-31(7)18-16-27(37-23(4)33)30(5,6)25(31)15-17-32(26,28)8/h9-14,25-27H,15-19H2,1-8H3,(H,35,36)/b12-10+,13-9+,20-11+,22-14+,28-21-/t25-,26-,27-,31-,32-/m0/s1
Calculated Properties
ALogP:
7.156 lipophilicity
TPSA:
80.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.5938 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006735
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.