SCS-C006318
leptogorgin C
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Humulane sesquiterpenoids
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
Leptogorgia sp.
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Gorgoniidae
Genus
Leptogorgia
Species
Leptogorgia sp.
Nansha Islands
· 134 m
· 09°08′2″N, 109°01′7″E
DOI:
10.3390/md18060310
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
2.45
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O3
Molecular Weight:
250.3380 Da
SMILES:
C/C1=C\CC(C)(C)/C=C/C(=O)C(CO)CC(=O)C1
InChIKey:
JIQTVFBHJUAEPU-CDSIHSFESA-N
InChI:
InChI=1S/C15H22O3/c1-11-4-6-15(2,3)7-5-14(18)12(10-16)9-13(17)8-11/h4-5,7,12,16H,6,8-10H2,1-3H3/b7-5+,11-4+
Calculated Properties
ALogP:
2.446 lipophilicity
TPSA:
54.37 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006318
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.