SCS-C002630

pestalotiopsone E

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Pestalotiopsis sp. (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species NA

Dongzhaigang

DOI: 10.1021/np800748u · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

362.4 Da

Threshold ≤ 500

ALogP

3.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H26O6

Molecular Weight:

362.4220 Da

SMILES:

CCOC(=O)Cc1cc(O)cc2oc(CCCCC[C@H](C)O)cc(=O)c12

InChIKey:

                        NRXGHYGIYHFZNK-ZDUSSCGKSA-N
                        
                    

InChI:

InChI=1S/C20H26O6/c1-3-25-19(24)10-14-9-15(22)11-18-20(14)17(23)12-16(26-18)8-6-4-5-7-13(2)21/h9,11-13,21-22H,3-8,10H2,1-2H3/t13-/m0/s1

Calculated Properties

ALogP:

3.088 lipophilicity

TPSA:

96.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002630

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23643

Biological Activity Data

No bioactivity data available for this compound.

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