SCS-C006888
sarcoelegan G
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 elegans
(NA)
Original source name: Sarcophyton elegans | S. elegans | Sarcophyton elegans Moser
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton elegans
Xisha Islands
· 112°01′ E, 16°20′ N
DOI:
10.1016/j.phytochem.2022.113578
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.4 Da
Threshold ≤ 500
ALogP
3.60
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O4
Molecular Weight:
332.4400 Da
SMILES:
C=C1CC[C@@H](O)[C@]2(C)CCC3=C(C)C(=O)O[C@H]3/C=C(\C)CC[C@@H]1O2
InChIKey:
XPEWPEARRYMXDT-TUFDAQLYSA-N
InChI:
InChI=1S/C20H28O4/c1-12-5-7-16-13(2)6-8-18(21)20(4,24-16)10-9-15-14(3)19(22)23-17(15)11-12/h11,16-18,21H,2,5-10H2,1,3-4H3/b12-11+/t16-,17-,18+,20-/m0/s1
Calculated Properties
ALogP:
3.603 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006888
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.