SCS-C004359
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
Weizhou Island
DOI:
10.1021/jf2040862
· Journal of Agricultural and Food Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
442.6 Da
Threshold ≤ 500
ALogP
7.14
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H34O3
Molecular Weight:
442.5990 Da
SMILES:
CC1=C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)C(O)(c2cc(C(C)C)ccc2C)OC1=O
InChIKey:
GHIGZNYFYPLVBE-UHFFFAOYSA-N
InChI:
InChI=1S/C30H34O3/c1-16(2)22-12-10-19(6)27-24(14-22)20(7)13-25(27)28-21(8)29(31)33-30(28,32)26-15-23(17(3)4)11-9-18(26)5/h9-17,32H,1-8H3
Calculated Properties
ALogP:
7.139 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
4
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004359
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
No bioactivity data available for this compound.