SCS-C007225

trichosorbicilloid A

Pathway: Polyketides | Terpenoids

Chemical Structure

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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.

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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

400.4 Da

Threshold ≤ 500

ALogP

0.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H24O7

Molecular Weight:

400.4270 Da

SMILES:

C/C=C/C=C/C(=O)[C@@]12C(=O)O[C@]3(C)[C@]4(C)C(=O)[C@@]1(C)[C@@H]2[C@]1(O)C(=O)C(C)[C@]3(O)[C@H]14

InChIKey:

                        LFTZKUWJPWKDKT-IARQWSOHSA-N
                        
                    

InChI:

InChI=1S/C22H24O7/c1-6-7-8-9-11(23)20-13-18(20,4)15(25)17(3)14-21(13,27)12(24)10(2)22(14,28)19(17,5)29-16(20)26/h6-10,13-14,27-28H,1-5H3/b7-6+,9-8+/t10?,13-,14-,17-,18+,19+,20+,21+,22-/m0/s1

Calculated Properties

ALogP:

0.526 lipophilicity

TPSA:

117.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007225

NPClassifier Pathway:

Polyketides Terpenoids

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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