SCS-C005061
sarcocrassocolide A
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 crassocaule
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton crassocaule
Dongsha Atoll
DOI:
10.1016/j.bmc.2010.01.036
· Bioorganic & Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
390.5 Da
Threshold ≤ 500
ALogP
3.00
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H30O6
Molecular Weight:
390.4760 Da
SMILES:
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)C(=C)CC/C=C(\C)[C@@H]2OC(C)=O
InChIKey:
CVGWYDBQFQBYKB-VNVUOZPZSA-N
InChI:
InChI=1S/C22H30O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h8,16-20,24H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17-,18+,19+,20-,22-/m1/s1
Calculated Properties
ALogP:
3.001 lipophilicity
TPSA:
82.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.6364 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005061
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.