SCS-C006632
meijicrassolin 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)
Original source name: Sarcophyton crassocaule | S. crassocaule
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton crassocaule
South China Sea
· -20 m
DOI:
10.3390/md22120536
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
368.6 Da
Threshold ≤ 500
ALogP
4.14
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H40O4
Molecular Weight:
368.5580 Da
SMILES:
CO[C@]1(C)CC/C(C(C)(C)C)=C\[C@H](O)[C@@](C)(O)CC/C=C(\C)CC[C@@H]1O
InChIKey:
GZXOUYBWIBXZQY-OUUNDLGYSA-N
InChI:
InChI=1S/C22H40O4/c1-16-9-8-13-21(5,25)19(24)15-17(20(2,3)4)12-14-22(6,26-7)18(23)11-10-16/h9,15,18-19,23-25H,8,10-14H2,1-7H3/b16-9+,17-15+/t18-,19-,21-,22+/m0/s1
Calculated Properties
ALogP:
4.137 lipophilicity
TPSA:
69.92 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006632
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.