SCS-C006538
17,18-epoxyloba-8,10,13(15)-trien-16-ol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Lobane 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
Klyxum molle
(NA)
Original source name: Klyxum molle | K. molle
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Klyxum
Species
Klyxum molle
South China Sea
· -20 m
DOI:
10.3390/md21060362
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
304.5 Da
Threshold ≤ 500
ALogP
4.66
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O2
Molecular Weight:
304.4740 Da
SMILES:
C=C[C@@]1(C)CC[C@H](/C(C)=C/[C@@H](O)[C@H]2OC2(C)C)C[C@@H]1C(=C)C
InChIKey:
VWSZHNCMHAEVRA-ZAGQBGISSA-N
InChI:
InChI=1S/C20H32O2/c1-8-20(7)10-9-15(12-16(20)13(2)3)14(4)11-17(21)18-19(5,6)22-18/h8,11,15-18,21H,1-2,9-10,12H2,3-7H3/b14-11+/t15-,16+,17+,18+,20-/m0/s1
Calculated Properties
ALogP:
4.656 lipophilicity
TPSA:
32.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006538
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Lobane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.