SCS-C007773
cacomalide D
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Linear 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
398.5 Da
Threshold ≤ 500
ALogP
5.67
Threshold ≤ 5
H-Bond Donors
1
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/CC/C(C=O)=C\C=C\C1=CC(=O)O[C@H]1O
InChIKey:
BEQVZSDASDPZFR-XJGFRBLYSA-N
InChI:
InChI=1S/C25H34O4/c1-19(2)9-5-10-20(3)11-6-12-21(4)13-7-14-22(18-26)15-8-16-23-17-24(27)29-25(23)28/h8-9,11,13,15-18,25,28H,5-7,10,12,14H2,1-4H3/b16-8+,20-11+,21-13+,22-15+/t25-/m1/s1
Calculated Properties
ALogP:
5.669 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
12
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.4400 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007773
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Linear sesterterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.