SCS-C007771
cacomalide B
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Linear sesterterpenoids
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
Cacosponges sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Cacospongia
Species
Cacospongia sp.
South China Sea
DOI:
10.1002/cbdv.202500257
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
398.5 Da
Threshold ≤ 500
ALogP
6.07
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H34O4
Molecular Weight:
398.5430 Da
SMILES:
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@@H]2O[C@H]1O[C@H]1OC(=O)C=C12
InChIKey:
CTJWXVHXGPMEND-JEFKWUEFSA-N
InChI:
InChI=1S/C25H34O4/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22-21-16-23(26)28-25(21)29-24(20)27-22/h8,10,12,14,16,22,24-25H,5-7,9,11,13,15H2,1-4H3/b18-10+,19-12+/t22-,24-,25+/m0/s1
Calculated Properties
ALogP:
6.067 lipophilicity
TPSA:
44.76 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
9
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.5600 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007771
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Linear sesterterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.