SCS-C004647

penipanoid C

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline alkaloids

Chemical Structure

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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

South China Sea

DOI: 10.1021/np200037z · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.3 Da

Threshold ≤ 500

ALogP

1.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H10N2O3

Molecular Weight:

266.2560 Da

SMILES:

O=C(c1ccc(O)cc1)c1nc2ccccc2c(=O)[nH]1

InChIKey:

                        RGJAZQRSYANVPX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H10N2O3/c18-10-7-5-9(6-8-10)13(19)14-16-12-4-2-1-3-11(12)15(20)17-14/h1-8,18H,(H,16,17,20)

Calculated Properties

ALogP:

1.860 lipophilicity

TPSA:

83.05 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004647

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20916

Biological Activity Data

No bioactivity data available for this compound.

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