SCS-C005365
2-deoxy-sohirnone C
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Sorbicilinoids
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
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Zhanjiang
DOI:
10.1016/s1875-5364(18)30068-2
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
3.25
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H18O3
Molecular Weight:
234.2900 Da
SMILES:
C/C=C/CCC(=O)c1cc(C)c(O)c(O)c1C
InChIKey:
NLNFIVHAUREMRW-SNAWJCMRSA-N
InChI:
InChI=1S/C14H18O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)14(17)10(11)3/h4-5,8,16-17H,6-7H2,1-3H3/b5-4+
Calculated Properties
ALogP:
3.254 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005365
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Sorbicilinoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.