SCS-C004628

harzianumol D

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

Chemical Structure

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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

1.99

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

InChIKey:

                        GGUQIBLJJDDPJR-GQOYARGUSA-N
                        
                    

InChI:

InChI=1S/C13H22O3/c1-3-5-7-9-11(14)13(16)12(15)10-8-6-4-2/h3-6,11,13-14,16H,7-10H2,1-2H3/b5-3+,6-4+/t11-,13-/m0/s1

Calculated Properties

ALogP:

1.990 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004628

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: CMNPD26233

Biological Activity Data

No bioactivity data available for this compound.

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