SCS-C003330
stellettin N
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
Stelletta sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Stelletta
Species
NA
Lingshui
DOI:
10.1016/j.bse.2013.03.001
· Biochemical Systematics and Ecology
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-IIFNWMSTSA-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-C003330
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.