SCS-C004236

cochphthester B

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

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Source Information

Curvularia lunata (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Curvularia Species Curvularia lunata

Weizhou Island

DOI: 10.1007/s10126-016-9703-y · Marine Biotechnology

Drug-likeness (Lipinski Ro5)

Molecular Weight

504.5 Da

Threshold ≤ 500

ALogP

1.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C25H28O11

Molecular Weight:

504.4880 Da

SMILES:

COC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCO

InChIKey:

                        GXPFOJVGRIOSLV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H28O11/c1-31-22(27)18-6-2-3-7-19(18)23(28)35-16-13-33-14-17-36-25(30)21-9-5-4-8-20(21)24(29)34-15-12-32-11-10-26/h2-9,26H,10-17H2,1H3

Calculated Properties

ALogP:

1.669 lipophilicity

TPSA:

143.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3600 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004236

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27391

Biological Activity Data

No bioactivity data available for this compound.

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