SCS-C003580
oxalicumone D
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
Penicillium oxalicum
(deep-sea fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium oxalicum
Sanya
DOI:
10.1016/j.bmcl.2014.04.028
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
410.4 Da
Threshold ≤ 500
ALogP
0.56
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H18O9S
Molecular Weight:
410.4000 Da
SMILES:
COC(=O)[C@@](O)(C[C@@H](O)C(=O)O)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1
InChIKey:
ROHDJYQMXQAIJT-GDAOTKPNSA-N
InChI:
InChI=1S/C18H18O9S/c1-7-3-9(19)13-11(4-7)27-16-8(14(13)21)5-12(28-16)18(25,17(24)26-2)6-10(20)15(22)23/h3-4,10,12,19-20,25H,5-6H2,1-2H3,(H,22,23)/t10-,12+,18-/m1/s1
Calculated Properties
ALogP:
0.564 lipophilicity
TPSA:
154.50 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
3
Fsp³:
0.3889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003580
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.