SCS-C006309
humulene epoxide II
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Humulane sesquiterpenoids
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
Clavularia viridis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Clavulariidae
Genus
Clavularia
Species
Clavularia viridis
South China Sea
· -15 to -20 m
DOI:
10.3762/bjoc.15.64
· Beilstein Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
220.4 Da
Threshold ≤ 500
ALogP
4.25
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O
Molecular Weight:
220.3560 Da
SMILES:
C/C1=C\CC(C)(C)/C=C/C[C@@]2(C)O[C@@H]2CC1
InChIKey:
QTGAEXCCAPTGLB-UOAUIWSESA-N
InChI:
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1
Calculated Properties
ALogP:
4.247 lipophilicity
TPSA:
12.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006309
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Humulane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.