SCS-C001569
Clavukoellian I
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane 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
Lemnalia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Lemnalia
Species
NA
Xisha Islands
DOI:
10.3390/md18030171
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
292.4 Da
Threshold ≤ 500
ALogP
3.01
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O4
Molecular Weight:
292.3750 Da
SMILES:
CC(=O)O[C@H]1CC[C@@]23OC=C(C)[C@@H]1[C@]2(C)[C@@H](C)CCC3=O
InChIKey:
BTBJIZGYMCVFMK-VCQFHVMDSA-N
InChI:
InChI=1S/C17H24O4/c1-10-9-20-17-8-7-13(21-12(3)18)15(10)16(17,4)11(2)5-6-14(17)19/h9,11,13,15H,5-8H2,1-4H3/t11-,13-,15-,16-,17-/m0/s1
Calculated Properties
ALogP:
3.006 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7647 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001569
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.