SCS-C004299
anthogorgiene H
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
456.6 Da
Threshold ≤ 500
ALogP
7.79
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H36O3
Molecular Weight:
456.6260 Da
SMILES:
COC1(c2cc(C(C)C)ccc2C)OC(=O)C(C)=C1c1cc(C)c2cc(C(C)C)ccc(C)c1-2
InChIKey:
JMXIXGJDKQMCAP-UHFFFAOYSA-N
InChI:
InChI=1S/C31H36O3/c1-17(2)23-13-11-20(6)28-25(15-23)21(7)14-26(28)29-22(8)30(32)34-31(29,33-9)27-16-24(18(3)4)12-10-19(27)5/h10-18H,1-9H3
Calculated Properties
ALogP:
7.793 lipophilicity
TPSA:
35.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3871 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004299
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.