SCS-C001036
anthogorgiene F
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane 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
440.6 Da
Threshold ≤ 500
ALogP
8.13
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H36O2
Molecular Weight:
440.6270 Da
SMILES:
C=C1O[C@@](O)(c2cc(C(C)C)ccc2C)C(c2cc(C)c3cc(C(C)C)ccc(C)c2-3)=C1C
InChIKey:
KVWCBDSGMBWGKZ-HKBQPEDESA-N
InChI:
InChI=1S/C31H36O2/c1-17(2)24-13-11-20(6)29-26(15-24)21(7)14-27(29)30-22(8)23(9)33-31(30,32)28-16-25(18(3)4)12-10-19(28)5/h10-18,32H,9H2,1-8H3/t31-/m0/s1
Calculated Properties
ALogP:
8.126 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
4
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3548 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001036
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane sesquiterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.