SCS-C008311

(R)-7-acetyl-3,6-dihydroxy-8-propyl-3,4-dihydronaphthalen-1(2H)-one

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenones

Chemical Structure

Structure of (R)-7-acetyl-3,6-dihydroxy-8-propyl-3,4-dihydronaphthalen-1(2H)-one

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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

Streptomyces sundarbansensis (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.3c00202 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

262.3 Da

Threshold ≤ 500

ALogP

2.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O4

Molecular Weight:

262.3050 Da

SMILES:

CCCc1c(C(C)=O)c(O)cc2c1C(=O)C[C@H](O)C2

InChIKey:

                        FLQVPVSSUNFPNL-SNVBAGLBSA-N
                        
                    

InChI:

InChI=1S/C15H18O4/c1-3-4-11-14(8(2)16)12(18)6-9-5-10(17)7-13(19)15(9)11/h6,10,17-18H,3-5,7H2,1-2H3/t10-/m1/s1

Calculated Properties

ALogP:

2.037 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008311

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenones

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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