SCS-C002535

communol C

Pathway: Polyketides

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

Danzhou

DOI: 10.1002/cjoc.201100640 · Chinese Journal of Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.5 Da

Threshold ≤ 500

ALogP

3.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H26O8

Molecular Weight:

430.4530 Da

SMILES:

COC(=O)C(Cc1c(O)c(C)cc(C(C)=O)c1O)Cc1c(O)c(C)cc(C(C)=O)c1O

InChIKey:

                        KAGRGRXRVJWGBC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C23H26O8/c1-10-6-15(12(3)24)21(28)17(19(10)26)8-14(23(30)31-5)9-18-20(27)11(2)7-16(13(4)25)22(18)29/h6-7,14,26-29H,8-9H2,1-5H3

Calculated Properties

ALogP:

3.105 lipophilicity

TPSA:

141.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3478 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002535

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22130

Biological Activity Data

No bioactivity data available for this compound.

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