SCS-C006317
leptogorgin B
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
292.4 Da
Threshold ≤ 500
ALogP
2.73
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:
C17H24O4
Molecular Weight:
292.3750 Da
SMILES:
CC(=O)O[C@@H]1/C=C(\CO)C(=O)/C=C/C(C)(C)C/C=C(\C)C1
InChIKey:
ICCDFGMGJREHLB-KOCKOJIBSA-N
InChI:
InChI=1S/C17H24O4/c1-12-5-7-17(3,4)8-6-16(20)14(11-18)10-15(9-12)21-13(2)19/h5-6,8,10,15,18H,7,9,11H2,1-4H3/b8-6+,12-5+,14-10+/t15-/m0/s1
Calculated Properties
ALogP:
2.728 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5294 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006317
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 | > 100.0 μM | 10.3390/md18060310 Marine Drugs |