SCS-C007772
cacomalide C
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Linear sesterterpenoids | Monocarbocyclic sesterterpenoids
Glycoside
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
416.6 Da
Threshold ≤ 500
ALogP
5.02
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H36O5
Molecular Weight:
416.5580 Da
SMILES:
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CC[C@@H](C2=CC(=O)O[C@H]2O)O[C@H]1O
InChIKey:
GIRSFGZJCQRVIO-RKQJEULUSA-N
InChI:
InChI=1S/C25H36O5/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-22(29-24(20)27)21-16-23(26)30-25(21)28/h8,10,12,14,16,22,24-25,27-28H,5-7,9,11,13,15H2,1-4H3/b18-10+,19-12+/t22-,24+,25+/m0/s1
Calculated Properties
ALogP:
5.021 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
10
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.5600 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007772
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Linear sesterterpenoids
Monocarbocyclic sesterterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.