SCS-C004766

sclerotiorumin C

Chemical Structure

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Source Information

Penicillium citrinum (NA)

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

South China Sea

DOI: 10.1002/cbdv.201600327 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

272.3 Da

Threshold ≤ 500

ALogP

0.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20N2O5

Molecular Weight:

272.3010 Da

SMILES:

CC(C)CC1(OC(C(=O)O)C(C)C)NC=NOC1=O

InChIKey:

                        CMJMRUBGWGSVMT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H20N2O5/c1-7(2)5-12(11(17)19-14-6-13-12)18-9(8(3)4)10(15)16/h6-9H,5H2,1-4H3,(H,13,14)(H,15,16)

Calculated Properties

ALogP:

0.944 lipophilicity

TPSA:

97.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004766

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: CMNPD28729

Biological Activity Data

No bioactivity data available for this compound.

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