SCS-C004389

harzianumol A

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

210.3 Da

Threshold ≤ 500

ALogP

2.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H22O2

Molecular Weight:

210.3170 Da

SMILES:

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

InChIKey:

                        QNDZUEJNXSSXCA-DWXMHKSNSA-N
                        
                    

InChI:

InChI=1S/C13H22O2/c1-3-5-7-9-11-13(15)12(14)10-8-6-4-2/h3-7,9,12-15H,8,10-11H2,1-2H3/b5-3+,6-4+,9-7+/t12-,13+/m1/s1

Calculated Properties

ALogP:

2.587 lipophilicity

TPSA:

40.46 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-C004389

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: CMNPD26230

Biological Activity Data

No bioactivity data available for this compound.

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