SCS-C003332

cytosporin E

Pathway: Polyketides Superclass: Chromanes Class: Cytosporins

Chemical Structure

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Source Information

Peroneutypa scoparia (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Diatrypaceae Genus Peroneutypa Species Peroneutypa scoparia

Lingshui

DOI: 10.1016/j.tet.2008.03.016 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

382.5 Da

Threshold ≤ 500

ALogP

1.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O7

Molecular Weight:

382.4530 Da

SMILES:

CCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]2(O)[C@@H]2OC(=O)O[C@H]12

InChIKey:

                        IMQYAWIJNZPDJB-QKWWGZASSA-N
                        
                    

InChI:

InChI=1S/C20H30O7/c1-4-5-6-7-8-9-12-13(11-21)16-20(24,10-14(22)19(2,3)27-16)17-15(12)25-18(23)26-17/h8-9,14-17,21-22,24H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17+,20+/m0/s1

Calculated Properties

ALogP:

1.989 lipophilicity

TPSA:

105.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003332

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Cytosporins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD17662

Biological Activity Data

No bioactivity data available for this compound.

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