SCS-C004691

harzianumol H

Pathway: Fatty acids Superclass: Fatty acyls Class: Fatty alcohols

Chemical Structure

Loading 3D structure...

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

Trichoderma harzianum (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species Trichoderma harzianum

South China Sea

DOI: 10.1080/10286020.2015.1042371 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

226.3 Da

Threshold ≤ 500

ALogP

1.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H22O3

Molecular Weight:

226.3160 Da

SMILES:

C=C/C=C/CC[C@H](O)[C@@H](O)CC/C=C/CO

InChIKey:

                        MNXADTNACOINFR-LOYOYPRNSA-N
                        
                    

InChI:

InChI=1S/C13H22O3/c1-2-3-4-6-9-12(15)13(16)10-7-5-8-11-14/h2-5,8,12-16H,1,6-7,9-11H2/b4-3+,8-5+/t12-,13-/m0/s1

Calculated Properties

ALogP:

1.559 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5385 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004691

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty acyls

NPClassifier Class:

Fatty alcohols

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26237

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds