SCS-C004358

cochphthester D

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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

976.9 Da

Threshold ≤ 500

ALogP

3.73

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:

C49H52O21

Molecular Weight:

976.9340 Da

SMILES:

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

InChIKey:

                        SFEVSOJXOPZTLA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C49H52O21/c1-59-42(51)34-10-2-3-11-35(34)43(52)65-28-21-61-22-29-67-46(55)38-14-6-7-15-39(38)47(56)69-32-25-63-26-33-70-49(58)41-17-9-8-16-40(41)48(57)68-31-24-62-23-30-66-45(54)37-13-5-4-12-36(37)44(53)64-27-20-60-19-18-50/h2-17,50H,18-33H2,1H3

Calculated Properties

ALogP:

3.730 lipophilicity

TPSA:

267.55 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.3469 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004358

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: CMNPD27393

Biological Activity Data

No bioactivity data available for this compound.

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