SCS-C006686
ghardaqenoid C
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Trichothecane 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
Heteroxenia ghardaqensis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Xeniidae
Genus
Heteroxenia
Species
Heteroxenia ghardaqensis
South China Sea
DOI:
10.3390/md24010030
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.5 Da
Threshold ≤ 500
ALogP
4.16
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H30O3
Molecular Weight:
318.4570 Da
SMILES:
CC1=C2CC[C@@]3(C)CC/C(C)=C\[C@@H](O)C[C@@H](C)C[C@@H](OC1=O)[C@H]23
InChIKey:
BCIARRZSGASAIM-CBLVLOQVSA-N
InChI:
InChI=1S/C20H30O3/c1-12-5-7-20(4)8-6-16-14(3)19(22)23-17(18(16)20)11-13(2)10-15(21)9-12/h9,13,15,17-18,21H,5-8,10-11H2,1-4H3/b12-9-/t13-,15-,17-,18+,20-/m1/s1
Calculated Properties
ALogP:
4.162 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006686
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Trichothecane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.