SCS-C005752
(-)-4α-O-acetylselin-11-ene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane 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
Litophyton brassicum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton brassicum
Xiaoliuqiu Island
DOI:
10.1021/np990212d
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
264.4 Da
Threshold ≤ 500
ALogP
4.49
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H28O2
Molecular Weight:
264.4090 Da
SMILES:
C=C(C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(OC(C)=O)[C@@H]2C1
InChIKey:
HMOQLGSFVQRRMO-QBPKDAKJSA-N
InChI:
InChI=1S/C17H28O2/c1-12(2)14-7-10-16(4)8-6-9-17(5,15(16)11-14)19-13(3)18/h14-15H,1,6-11H2,2-5H3/t14-,15-,16-,17-/m1/s1
Calculated Properties
ALogP:
4.491 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8235 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005752
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.