SCS-C007602

trieffusol E

Pathway: Polyketides

Chemical Structure

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Source Information

Trichobotrys effuse (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

South China Sea · 1428 m · 10°59.04′ E, 18°0.047′ N

DOI: 10.1002/cbdv.202301512 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

2.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O4

Molecular Weight:

234.2510 Da

SMILES:

C/C=C/C(=O)c1c(OC)cc2c(c1O)CCO2

InChIKey:

                        JWFDKMODBDYLAJ-ONEGZZNKSA-N
                        
                    

InChI:

InChI=1S/C13H14O4/c1-3-4-9(14)12-11(16-2)7-10-8(13(12)15)5-6-17-10/h3-4,7,15H,5-6H2,1-2H3/b4-3+

Calculated Properties

ALogP:

2.095 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007602

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

Biological Activity Data

No bioactivity data available for this compound.

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