SCS-C001855
Isosinularone I
Pathway: Fatty acids
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
Sinularia verruca
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia verruca
Ximao Island
· -8 m
DOI:
10.1021/acs.jnatprod.6b00031
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
354.5 Da
Threshold ≤ 500
ALogP
4.99
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O5
Molecular Weight:
354.4870 Da
SMILES:
CCO[C@@]1(CCCCCCCCCCCC(=O)O)OC(=O)C(C)=C1C
InChIKey:
KHVUUXSFVHJHFF-FQEVSTJZSA-N
InChI:
InChI=1S/C20H34O5/c1-4-24-20(17(3)16(2)19(23)25-20)15-13-11-9-7-5-6-8-10-12-14-18(21)22/h4-15H2,1-3H3,(H,21,22)/t20-/m0/s1
Calculated Properties
ALogP:
4.988 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
14
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001855
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.