SCS-C003738

oxalicumone B ?

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.

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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-0032-1327874 · Planta Medica

Drug-likeness (Lipinski Ro5)

Molecular Weight

438.5 Da

Threshold ≤ 500

ALogP

0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H22O9S

Molecular Weight:

438.4540 Da

SMILES:

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

InChIKey:

                        CRZRSCKOYPQBHS-STYXZAMGSA-N
                        
                    

InChI:

InChI=1S/C20H22O9S/c1-9-5-12(26-2)15-13(6-9)29-18-10(16(15)22)7-14(30-18)20(25,19(24)28-4)8-11(21)17(23)27-3/h5-6,11,14,21,25H,7-8H2,1-4H3/t11-,14+,20-/m1/s1

Calculated Properties

ALogP:

0.955 lipophilicity

TPSA:

132.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003738

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: CMNPD22138

Biological Activity Data

No bioactivity data available for this compound.

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