SCS-C001037
anthogorgiene G
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Glycoside
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
Anthogorgia sp.
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Anthogorgia
Species
NA
Beibu Gulf
DOI:
10.1021/jf2040862
· Journal of Agricultural and Food Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
454.7 Da
Threshold ≤ 500
ALogP
8.78
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H38O2
Molecular Weight:
454.6540 Da
SMILES:
C=C1O[C@@](OC)(c2cc(C(C)C)ccc2C)C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)=C1C
InChIKey:
JCOGQVZLFOVUOX-YTTGMZPUSA-N
InChI:
InChI=1S/C32H38O2/c1-18(2)25-14-12-21(6)30-27(16-25)22(7)15-28(30)31-23(8)24(9)34-32(31,33-10)29-17-26(19(3)4)13-11-20(29)5/h11-19H,9H2,1-8,10H3/t32-/m0/s1
Calculated Properties
ALogP:
8.780 lipophilicity
TPSA:
18.46 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
4
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001037
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Antibacterial | IC50 | Staphylococcus aureus,Staphylococcus pneumoniae | 12.7–18.0 μM | 10.1021/jf2040862 Journal of Agricultural and Food Chemistry |