SCS-C007226

20-hydroxy-13-trichodermolide acid

Pathway: Polyketides

Chemical Structure

Structure of 20-hydroxy-13-trichodermolide acid

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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

Trichoderma reesei (NA)

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

Offshore Hainan Island · 18.2629 N, 109.5772 E

DOI: 10.1016/j.fitote.2025.106580 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

442.5 Da

Threshold ≤ 500

ALogP

2.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H26O8

Molecular Weight:

442.4640 Da

SMILES:

CC1=C(CC(=O)/C=C/C=C/C(=O)O)[C@@]2(C)C(=O)O[C@](C)(C1=O)[C@@H]2CC(=O)/C=C/C=C/CO

InChIKey:

                        MYJCKDQTHOFSSZ-JFHOHBAHSA-N
                        
                    

InChI:

InChI=1S/C24H26O8/c1-15-18(13-16(26)10-6-7-11-20(28)29)23(2)19(14-17(27)9-5-4-8-12-25)24(3,21(15)30)32-22(23)31/h4-11,19,25H,12-14H2,1-3H3,(H,28,29)/b8-4+,9-5+,10-6+,11-7+/t19-,23-,24+/m1/s1

Calculated Properties

ALogP:

2.044 lipophilicity

TPSA:

135.04 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007226

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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.

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