SCS-C003910

Corynenone B

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenones

Chemical Structure

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Source Information

Corynespora cassiicola (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Corynesporascaceae Genus Corynespora Species Corynespora cassiicola

Xisha Islands

DOI: 10.3390/molecules21020160 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.2 Da

Threshold ≤ 500

ALogP

0.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O6

Molecular Weight:

240.2110 Da

SMILES:

COc1c(O)cc2c(c1O)C(=O)C[C@H](O)[C@@H]2O

InChIKey:

                        HBWGWYUAYZISMX-IMTBSYHQSA-N
                        
                    

InChI:

InChI=1S/C11H12O6/c1-17-11-7(14)2-4-8(10(11)16)5(12)3-6(13)9(4)15/h2,6,9,13-16H,3H2,1H3/t6-,9+/m0/s1

Calculated Properties

ALogP:

0.087 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003910

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27402

Biological Activity Data

No bioactivity data available for this compound.

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