SCS-C005104
sarcophytonin F
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Glycoside
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sarcophyton sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
NA
Dongsha Atoll
DOI:
10.1246/bcsj.20120100
· Bulletin of the Chemical Society of Japan
Drug-likeness (Lipinski Ro5)
Molecular Weight
334.5 Da
Threshold ≤ 500
ALogP
4.92
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:
C20H30O4
Molecular Weight:
334.4560 Da
SMILES:
CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H]2OC1OO
InChIKey:
OMTNHSPFOJGTDR-JBZUZXGTSA-N
InChI:
InChI=1S/C20H30O4/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(22-17)24-21/h6,12,17-19,21H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,19?,20-/m0/s1
Calculated Properties
ALogP:
4.922 lipophilicity
TPSA:
51.22 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005104
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.