SCS-C003541

oxalicumone A

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Penicillium oxalicum (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium oxalicum

Sanya

DOI: 10.1055/s-0033-1350805 · Planta Medica

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.4 Da

Threshold ≤ 500

ALogP

0.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H20O9S

Molecular Weight:

424.4270 Da

SMILES:

COC(=O)[C@H](O)C[C@](O)(C(=O)OC)[C@@H]1Cc2c(oc3cc(C)cc(O)c3c2=O)S1

InChIKey:

                        ICIIHDQGIKEFTE-RGIROJJOSA-N
                        
                    

InChI:

InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13+,19-/m1/s1

Calculated Properties

ALogP:

0.652 lipophilicity

TPSA:

143.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003541

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22137

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds