SCS-C001096

colletotric C

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsides

Chemical Structure

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Source Information

Phoma sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymellaceae Genus Phoma Species NA

Beibu Gulf

DOI: 10.1016/j.fitote.2019.104369 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

388.4 Da

Threshold ≤ 500

ALogP

3.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24O7

Molecular Weight:

388.4000 Da

SMILES:

COC(=O)c1c(O)cc(OC(=O)c2c(C)c(O)c(C)c(OC)c2C)c(C)c1C

InChIKey:

                        CLIYOLFLOPITAS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H24O7/c1-9-10(2)17(20(24)27-7)14(22)8-15(9)28-21(25)16-11(3)18(23)13(5)19(26-6)12(16)4/h8,22-23H,1-7H3

Calculated Properties

ALogP:

3.654 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001096

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Enzyme inhibition	—	α-glucosidase	90.6 μM	10.1016/j.fitote.2019.104369 Fitoterapia

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