SCS-C004763
(1S,2R,3S,3aS,5R,8aR)-2-methoxy-3-methyl-8-methylidene-5-propan-2-yl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-1-ol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane 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
Echinogorgia pseudosassapo
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia pseudosassapo
South China Sea
DOI:
10.3390/md9112479
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.4 Da
Threshold ≤ 500
ALogP
3.26
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H28O2
Molecular Weight:
252.3980 Da
SMILES:
C=C1CC[C@@H](C(C)C)C[C@H]2[C@H](C)[C@@H](OC)[C@@H](O)[C@@H]12
InChIKey:
QKMAREIGOYKHRC-PLZKBRGSSA-N
InChI:
InChI=1S/C16H28O2/c1-9(2)12-7-6-10(3)14-13(8-12)11(4)16(18-5)15(14)17/h9,11-17H,3,6-8H2,1-2,4-5H3/t11-,12+,13-,14-,15-,16+/m0/s1
Calculated Properties
ALogP:
3.257 lipophilicity
TPSA:
29.46 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004763
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.