SCS-C000079
trichoderone
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.
Source Information
Trichoderma sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
NA
South China Sea
DOI:
10.1007/s10295-009-0667-z
· Journal of Industrial Microbiology & Biotechnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
142.2 Da
Threshold ≤ 500
ALogP
-0.37
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H10O3
Molecular Weight:
142.1500 Da
SMILES:
CCC1=CC(=O)[C@@H](O)[C@@H]1O
InChIKey:
XROXABYYTCTJTE-RNFRBKRXSA-N
InChI:
InChI=1S/C7H10O3/c1-2-4-3-5(8)7(10)6(4)9/h3,6-7,9-10H,2H2,1H3/t6-,7-/m1/s1
Calculated Properties
ALogP:
-0.373 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000079
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antitumor | IC50 | cancer cells | 43.2–617.0 μM | 10.1007/s10295-009-0667-z Journal of Industrial Microbiology & Biotechnology |
| Antitumor | IC50 | HLF | > 7020.0 μM | 10.1007/s10295-009-0667-z Journal of Industrial Microbiology & Biotechnology |