SCS-C006710
(1S,4E,8S,10S,12Z,15S,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.0^{1,18}.0^{8,10}]nonadeca-4,12-dien-15-ol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Glycoside
Chemical Structure
![Structure of (1S,4E,8S,10S,12Z,15S,18S)-4,8,13,18-tetramethyl-9,16,19-trioxatetracyclo[13.4.0.0^{1,18}.0^{8,10}]nonadeca-4,12-dien-15-ol](/scsmarinenp/static/images/structures/SCS-C006710.png)
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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
334.5 Da
Threshold ≤ 500
ALogP
3.64
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:
C/C1=C/C[C@@H]2O[C@@]2(C)CC/C=C(\C)CC[C@]23O[C@@]2(C)CO[C@@]3(O)C1
InChIKey:
CVXLVUWMFXQCOM-RUGXBUFYSA-N
InChI:
InChI=1S/C20H30O4/c1-14-6-5-10-17(3)16(23-17)8-7-15(2)12-20(21)19(11-9-14)18(4,24-19)13-22-20/h6-7,16,21H,5,8-13H2,1-4H3/b14-6+,15-7-/t16-,17-,18-,19-,20-/m0/s1
Calculated Properties
ALogP:
3.637 lipophilicity
TPSA:
54.52 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006710
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.