SCS-C004733

1-hydroxyboivinianin

Chemical Structure

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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

Talaromyces aculeatus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces aculeatus

South China Sea

DOI: 10.1021/acs.jnatprod.5b00004 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

206.2 Da

Threshold ≤ 500

ALogP

2.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14O3

Molecular Weight:

206.2410 Da

SMILES:

Cc1ccc([C@@]2(C)CCC(=O)O2)c(O)c1

InChIKey:

                        HNFTTYIOFJPHQE-GFCCVEGCSA-N
                        
                    

InChI:

InChI=1S/C12H14O3/c1-8-3-4-9(10(13)7-8)12(2)6-5-11(14)15-12/h3-4,7,13H,5-6H2,1-2H3/t12-/m1/s1

Calculated Properties

ALogP:

2.253 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004733

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 CMNPD: CMNPD26083

Biological Activity Data

No bioactivity data available for this compound.

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