SCS-C002579

penicilazaphilone C

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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 sclerotiorum (NA)

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

Haikou

DOI: 10.1007/s12272-016-0828-3 · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

416.9 Da

Threshold ≤ 500

ALogP

0.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H29ClO7

Molecular Weight:

416.8980 Da

SMILES:

CCC(C)C(O)C(C)(O)C(O)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)C2CO1

InChIKey:

                        TZYUJRSJKZJSDF-AZYXQUOMSA-N
                        
                    

InChI:

InChI=1S/C20H29ClO7/c1-5-10(2)16(23)19(3,26)14(22)7-6-11-8-12-13(9-28-11)17(24)20(4,27)18(25)15(12)21/h6-8,10,13-14,16-17,22-24,26-27H,5,9H2,1-4H3/b7-6+/t10?,13?,14?,16?,17-,19?,20-/m1/s1

Calculated Properties

ALogP:

0.779 lipophilicity

TPSA:

127.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002579

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: CMNPD27699

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds