SCS-C000654
(3S,4S,11S,12S,1E,7E)-3,4:11,12-bisepoxycembra-1,7-diene
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 mililatensis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton mililatensis
Xigu Island
· -20m
DOI:
10.1016/j.ijbiomac.2022.09.210
· International Journal of Biological Macromolecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.5 Da
Threshold ≤ 500
ALogP
5.18
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H32O2
Molecular Weight:
304.4740 Da
SMILES:
CC1=CCC[C@@]2(C)O[C@@H]2C=C(C(C)C)CC[C@@]2(C)O[C@@H]2CC1
InChIKey:
XQZQXQLDHMBISU-UAFMIMERSA-N
InChI:
InChI=1S/C20H32O2/c1-14(2)16-10-12-20(5)17(21-20)9-8-15(3)7-6-11-19(4)18(13-16)22-19/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,19-,20-/m1/s1
Calculated Properties
ALogP:
5.184 lipophilicity
TPSA:
25.06 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000654
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
No bioactivity data available for this compound.