SCS-C003168
22,23-dihydrostellettin B
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 distincta
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Rhabdastrella
Species
Rhabdastrella distincta
Hainan Island
DOI:
10.1021/np040145+
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
464.6 Da
Threshold ≤ 500
ALogP
6.47
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H40O4
Molecular Weight:
464.6460 Da
SMILES:
CC1=CC[C@@H](/C(C)=C/C=C/C(C)=C2\C(=O)C[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)OC1=O
InChIKey:
SZTYRCIANMNHDG-NGTNVEHXSA-N
InChI:
InChI=1S/C30H40O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-11,22-24H,12-17H2,1-7H3/b10-8+,18-9+,26-19+/t22-,23-,24+,29-,30-/m0/s1
Calculated Properties
ALogP:
6.468 lipophilicity
TPSA:
60.44 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003168
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.