SCS-C000878

isopterocarpolone

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane sesquiterpenoids

Chemical Structure

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Source Information

Streptomyces sp. SCSIO 40020 (bacterium)

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

Pearl River Estuary · 28 m · E 114.0432°, N 22.0194°

DOI: 10.3390/md20070449 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.3 Da

Threshold ≤ 500

ALogP

3.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O2

Molecular Weight:

236.3500 Da

SMILES:

CC1=CC(=O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12

InChIKey:

                        FHYDKOXNQTYJEV-ZLDLUXBVSA-N
                        
                    

InChI:

InChI=1S/C15H24O2/c1-10-7-12(16)9-15(4)6-5-11(8-13(10)15)14(2,3)17/h7,11,13,17H,5-6,8-9H2,1-4H3/t11-,13+,15+/m1/s1

Calculated Properties

ALogP:

3.099 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000878

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

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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