SCS-C004324

cochphthester C

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

740.7 Da

Threshold ≤ 500

ALogP

2.70

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:

C37H40O16

Molecular Weight:

740.7110 Da

SMILES:

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

InChIKey:

                        DTWCFSYGQHKOJZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C37H40O16/c1-45-32(39)26-8-2-3-9-27(26)33(40)50-22-17-47-18-23-52-36(43)30-12-6-7-13-31(30)37(44)53-25-20-48-19-24-51-35(42)29-11-5-4-10-28(29)34(41)49-21-16-46-15-14-38/h2-13,38H,14-25H2,1H3

Calculated Properties

ALogP:

2.700 lipophilicity

TPSA:

205.72 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.3514 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004324

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: CMNPD27392

Biological Activity Data

No bioactivity data available for this compound.

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