SCS-C005058

comazaphilone C

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Penicillium commune (fungus)

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

South China Sea

DOI: 10.1021/np100788h · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

402.4 Da

Threshold ≤ 500

ALogP

2.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H22O8

Molecular Weight:

402.3990 Da

SMILES:

C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1ccc(O)c(O)c1OC)[C@H](O)C2

InChIKey:

                        MXWDKIJIPWBVSC-MZSRDANUSA-N
                        
                    

InChI:

InChI=1S/C21H22O8/c1-4-5-12-8-11-9-16(23)21(2,19(25)14(11)10-28-12)29-20(26)13-6-7-15(22)17(24)18(13)27-3/h4-8,16,22-24H,9-10H2,1-3H3/b5-4+/t16-,21-/m1/s1

Calculated Properties

ALogP:

2.142 lipophilicity

TPSA:

122.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005058

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20909

Biological Activity Data

No bioactivity data available for this compound.

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