SCS-C007475

RM18e

Pathway: Polyketides | Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Streptomyces sp. (bacterium)

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

South China Sea

DOI: 10.1021/acs.jnatprod.2c01169 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.3 Da

Threshold ≤ 500

ALogP

2.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H16O5

Molecular Weight:

300.3100 Da

SMILES:

CC(=O)c1c(O)cc2c3c(cccc13)C=C(C(O)C(C)O)O2

InChIKey:

                        ZTJGKGFTDVTROI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H16O5/c1-8(18)15-11-5-3-4-10-6-14(17(21)9(2)19)22-13(16(10)11)7-12(15)20/h3-7,9,17,19-21H,1-2H3

Calculated Properties

ALogP:

2.223 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2353 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007475

NPClassifier Pathway:

Polyketides Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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