SCS-C005897
isoneocembrene
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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
Sarcophyton infundibuliforme
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton infundibuliforme
South China Sea
DOI:
10.1177/1934578x1000500803
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
272.5 Da
Threshold ≤ 500
ALogP
6.76
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32
Molecular Weight:
272.4760 Da
SMILES:
C/C1=C/CC/C(C)=C/C=C(/C(C)C)CC/C(C)=C\CC1
InChIKey:
UJUWZMUCEGGBOH-ANGPYNCSSA-N
InChI:
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3/b17-8-,18-12+,19-11-,20-14+
Calculated Properties
ALogP:
6.762 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005897
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antifouling | — | larval settlement of Balanus amphitrite | 10.0 μg/mL | 10.1177/1934578x1000500803 Natural Product Communications |