SCS-C005288
maculactone L
Pathway: Shikimates and Phenylpropanoids
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
Kyrtuthrix maculans
(NA)
Kingdom
Bacillati
Phylum
Cyanobacteriota
Class
Cyanophyceae
Order
Nostocales
Family
Rivulariaceae
Genus
Kyrtuthrix
Species
Kyrtuthrix maculans
Hong Kong
DOI:
10.1016/s0031-9422(99)00226-5
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
370.4 Da
Threshold ≤ 500
ALogP
4.21
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:
C25H22O3
Molecular Weight:
370.4480 Da
SMILES:
O=C1OC(Cc2ccccc2)/C(=C/c2ccccc2)C1(O)Cc1ccccc1
InChIKey:
WGASWKHIQMYEHL-JWGURIENSA-N
InChI:
InChI=1S/C25H22O3/c26-24-25(27,18-21-14-8-3-9-15-21)22(16-19-10-4-1-5-11-19)23(28-24)17-20-12-6-2-7-13-20/h1-16,23,27H,17-18H2/b22-16-
Calculated Properties
ALogP:
4.212 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4
(3 aromatic)
Chiral Centers:
2
Fsp³:
0.1600 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005288
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.