SCS-C003735

dichocetide A

Chemical Structure

Loading 3D structure...

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

Aspergillus cejpii (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus cejpii

Sanya

DOI: 10.3390/md15110339 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

248.4 Da

Threshold ≤ 500

ALogP

2.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O2

Molecular Weight:

248.3660 Da

SMILES:

Cc1cc2c(cc1C[C@H](C)O)[C@@H](C)[C@H](O)[C@H](C)C2

InChIKey:

                        JHDZFWRABRBPFB-AZKPJATDSA-N
                        
                    

InChI:

InChI=1S/C16H24O2/c1-9-5-14-6-10(2)16(18)12(4)15(14)8-13(9)7-11(3)17/h5,8,10-12,16-18H,6-7H2,1-4H3/t10-,11+,12-,16-/m1/s1

Calculated Properties

ALogP:

2.575 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003735

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: CMNPD28803

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds