SCS-C006714
1,15β-epoxy-deoxysarcophine
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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
Lobophytum crassum
(soft coral)
Original source name: Lobophytum crissum
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
Lobophytum crassum
South China Sea
· -20 m
DOI:
10.3390/md23120468
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.5 Da
Threshold ≤ 500
ALogP
4.32
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O3
Molecular Weight:
318.4570 Da
SMILES:
C/C1=C\[C@@H]2OC[C@@]3(C)O[C@@]23CC/C(C)=C/CC[C@]2(C)O[C@H]2CC1
InChIKey:
SINIBGHULULTLM-FTHXCVLVSA-N
InChI:
InChI=1S/C20H30O3/c1-14-6-5-10-18(3)16(22-18)8-7-15(2)12-17-20(11-9-14)19(4,23-20)13-21-17/h6,12,16-17H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t16-,17-,18-,19+,20-/m0/s1
Calculated Properties
ALogP:
4.317 lipophilicity
TPSA:
34.29 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006714
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.