SCS-C002389
(7S,8S)-epoxy-1,3,11-cembratrien-16-oic methyl ester
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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
NA
Xuwen
Journal of Tropical Oceanography, 2024, 43(4), 189-197.
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.0 Da
Threshold ≤ 500
ALogP
5.13
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H32O3
Molecular Weight:
332.0000 Da
SMILES:
COC(=O)C(C)/C1=C/C=C(\C)CCC2O[C@]2(C)CC/C=C(\C)CC1
InChIKey:
RINNRXYTVAOICT-KRQIPVFESA-N
InChI:
InChI=1S/C21H32O3/c1-15-7-6-14-21(4)19(24-21)13-10-16(2)9-12-18(11-8-15)17(3)20(22)23-5/h7,9,12,17,19H,6,8,10-11,13-14H2,1-5H3/b15-7+,16-9+,18-12+/t17?,19?,21-/m1/s1
Calculated Properties
ALogP:
5.126 lipophilicity
TPSA:
38.83 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002389
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.