SCS-C004931
cervicoside
Pathway: Fatty acids
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
Sinularia brassica
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia brassica
South China Sea
DOI:
10.3321/j.issn:0251-0790.2002.08.042
· Chemical Journal of Chinese Universities
Drug-likeness (Lipinski Ro5)
Molecular Weight
638.8 Da
Threshold ≤ 500
ALogP
0.85
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
13
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H58O13
Molecular Weight:
638.7920 Da
SMILES:
CCCCCCCCCCCCCCCCO[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChIKey:
OPUJZSSPKOMRFY-YMISPKBISA-N
InChI:
InChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-39-29-27(37)24(34)21(18-41-29)44-31-28(38)25(35)22(19-42-31)43-30-26(36)23(33)20(32)17-40-30/h20-38H,2-19H2,1H3/t20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31+/m1/s1
Calculated Properties
ALogP:
0.850 lipophilicity
TPSA:
196.99 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
13
Rotatable Bonds:
20
Ring Count:
3
(0 aromatic)
Chiral Centers:
12
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004931
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.