SCS-C001437

G-15F

Pathway: Polyketides Superclass: Naphthalenes | Polycyclic aromatic polyketides Class: Angucyclines | Naphthoquinones

Chemical Structure

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Source Information

Streptomyces globisporus SCSIO LCY12 (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces globisporus

Weizhou Island

DOI: 10.1021/acschembio.5c00299 · ACS Chemical Biology

Drug-likeness (Lipinski Ro5)

Molecular Weight

413.5 Da

Threshold ≤ 500

ALogP

2.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H27NO6

Molecular Weight:

413.4700 Da

SMILES:

CC1=CC2=C(C(=O)c3c(ccc(C4CC(N(C)C)C(O)C(C)O4)c3O)C2=O)C(C)O1

InChIKey:

                        NQMZXHXREKXASN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C23H27NO6/c1-10-8-15-18(11(2)29-10)23(28)19-14(21(15)26)7-6-13(22(19)27)17-9-16(24(4)5)20(25)12(3)30-17/h6-8,11-12,16-17,20,25,27H,9H2,1-5H3

Calculated Properties

ALogP:

2.531 lipophilicity

TPSA:

96.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.4783 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001437

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes Polycyclic aromatic polyketides

NPClassifier Class:

Angucyclines Naphthoquinones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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