SCS-C000466

dichotone B

Pathway: Shikimates and Phenylpropanoids Superclass: Diarylheptanoids Class: Linear diarylheptanoids

Chemical Structure

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Source Information

Dichotomomyces sp. L-8 (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Dichotomomyces Species NA

South China Sea

DOI: 10.3390/molecules22030444 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

270.3 Da

Threshold ≤ 500

ALogP

3.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H18O3

Molecular Weight:

270.3200 Da

SMILES:

COc1ccc(CCC(=O)Cc2ccc(O)cc2)cc1

InChIKey:

                        DKNIZZDYJRMGPZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H18O3/c1-20-17-10-5-13(6-11-17)2-9-16(19)12-14-3-7-15(18)8-4-14/h3-8,10-11,18H,2,9,12H2,1H3

Calculated Properties

ALogP:

3.145 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2353 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000466

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Diarylheptanoids

NPClassifier Class:

Linear diarylheptanoids

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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