SCS-C006316
leptogorgin A
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
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
2.16
Threshold ≤ 5
H-Bond Donors
2
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)=C/[C@@H](O)C1
InChIKey:
PCPYVFGCBRZLEU-SEZMTEMJSA-N
InChI:
InChI=1S/C15H22O3/c1-11-4-6-15(2,3)7-5-14(18)12(10-16)9-13(17)8-11/h4-5,7,9,13,16-17H,6,8,10H2,1-3H3/b7-5+,11-4+,12-9+/t13-/m0/s1
Calculated Properties
ALogP:
2.158 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006316
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
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | cell viability | 31.0 μM | 10.3390/md18060310 Marine Drugs |
| Antitumor | IC50 | cell viability | 35.8 μM | 10.3390/md18060310 Marine Drugs |