SCS-C004362

cochphthester G

Chemical Structure

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Download: SDF SMILES

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

1051.0 Da

Threshold ≤ 500

ALogP

3.11

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:

C52H58O23

Molecular Weight:

1051.0130 Da

SMILES:

O=C(OCCOCCO)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCO

InChIKey:

                        UBUSCXQSNMRMMP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C52H58O23/c53-17-19-63-21-29-68-45(55)37-9-1-3-11-39(37)47(57)70-31-23-65-25-33-72-49(59)41-13-5-7-15-43(41)51(61)74-35-27-67-28-36-75-52(62)44-16-8-6-14-42(44)50(60)73-34-26-66-24-32-71-48(58)40-12-4-2-10-38(40)46(56)69-30-22-64-20-18-54/h1-16,53-54H,17-36H2

Calculated Properties

ALogP:

3.109 lipophilicity

TPSA:

297.01 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004362

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27396

Biological Activity Data

No bioactivity data available for this compound.

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