SCS-C007671

harzianic acid

Pathway: Polyketides Superclass: Linear polyketides Class: 3-oligoenoyltetramic acids

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 · 21.235°N, 110.451°E

DOI: 10.1002/cbdv.202400070 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

379.5 Da

Threshold ≤ 500

ALogP

2.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H29NO6

Molecular Weight:

379.4530 Da

SMILES:

CCC/C=C/C=C/C(O)=C1/C(=O)[C@@H](C[C@](O)(CC(C)C)C(=O)O)N(C)C1=O

InChIKey:

                        YRVUCOUESDJOTM-XDBWPNAWSA-N
                        
                    

InChI:

InChI=1S/C20H29NO6/c1-5-6-7-8-9-10-15(22)16-17(23)14(21(4)18(16)24)12-20(27,19(25)26)11-13(2)3/h7-10,13-14,22,27H,5-6,11-12H2,1-4H3,(H,25,26)/b8-7+,10-9+,16-15+/t14-,20-/m1/s1

Calculated Properties

ALogP:

2.373 lipophilicity

TPSA:

115.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007671

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

3-oligoenoyltetramic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds