SCS-C000465

dichotone A

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

242.3 Da

Threshold ≤ 500

ALogP

3.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18O2

Molecular Weight:

242.3100 Da

SMILES:

CC(=O)Cc1cc2c(C)cc(C)cc2c(O)c1C

InChIKey:

                        IYGIHGYVRFHMCP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H18O2/c1-9-5-10(2)14-8-13(7-11(3)17)12(4)16(18)15(14)6-9/h5-6,8,18H,7H2,1-4H3

Calculated Properties

ALogP:

3.602 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000465

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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