SCS-C004582

homo-dehydrorabelomycin E

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

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

Micromonospora echinospora (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Micromonosporales Family Micromonosporaceae Genus Micromonospora Species Micromonospora echinospora

South China Sea

DOI: 10.1016/j.tet.2017.03.054 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

336.3 Da

Threshold ≤ 500

ALogP

3.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H16O5

Molecular Weight:

336.3430 Da

SMILES:

CCc1cc(O)c2c(c1)C=C(O)C1C(=O)c3c(O)cccc3C(=O)C21

InChIKey:

                        VLVMFRLFBOEDGO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H16O5/c1-2-9-6-10-8-14(23)17-18(15(10)13(22)7-9)19(24)11-4-3-5-12(21)16(11)20(17)25/h3-8,17-18,21-23H,2H2,1H3

Calculated Properties

ALogP:

3.352 lipophilicity

TPSA:

94.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004582

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthoquinones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28578

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds