SCS-C007476

RM18g

Pathway: Polyketides

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

302.3 Da

Threshold ≤ 500

ALogP

1.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H18O5

Molecular Weight:

302.3260 Da

SMILES:

CC(=O)c1c(O)cc2c3c(cccc13)C[C@@H]([C@@H](O)[C@H](C)O)O2

InChIKey:

                        PPQFMCHPKAOWDO-UNLTUULFSA-N
                        
                    

InChI:

InChI=1S/C17H18O5/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/h3-5,7,9,14,17,19-21H,6H2,1-2H3/t9-,14-,17-/m0/s1

Calculated Properties

ALogP:

1.793 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007476

NPClassifier Pathway:

Polyketides

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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