SCS-C000209
harzianone B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Patchoulane sesquiterpenoids
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.
Source Information
Trichoderma harzianum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma harzianum
South China Sea
DOI:
10.1038/s41598-019-49778-7
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
318.4 Da
Threshold ≤ 500
ALogP
3.10
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:
C20H30O3
Molecular Weight:
318.4000 Da
SMILES:
C[C@@H]1[C@@H](O)C[C@H]2C[C@@H]3[C@]1(CCC(CO)=C1C(=O)C[C@]13C)C2(C)C
InChIKey:
QSJQKFGTRBIPKF-LTVXODESSA-N
InChI:
InChI=1S/C20H30O3/c1-11-14(22)7-13-8-16-19(4)9-15(23)17(19)12(10-21)5-6-20(11,16)18(13,2)3/h11,13-14,16,21-22H,5-10H2,1-4H3/t11-,13+,14+,16+,19+,20-/m1/s1
Calculated Properties
ALogP:
3.098 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000209
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Patchoulane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
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 |
|---|---|---|---|---|
| Plant / Agricultural | — | phytotoxic to amaranth/lettuce | 200.0 μg/mL | 10.1038/s41598-019-49778-7 Scientific Reports |
| Plant / Agricultural | — | completely inhibit amaranth seed germination | 200.0 μg/mL | 10.1038/s41598-019-49778-7 Scientific Reports |
| Plant / Agricultural | — | still phytotoxic | 50.0 μg/mL | 10.1038/s41598-019-49778-7 Scientific Reports |