SCS-C000554
methyl-trichoharzin
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Decalins with side chains
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:
10.1080/10286020.2020.1729752
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
464.6 Da
Threshold ≤ 500
ALogP
3.23
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H40O7
Molecular Weight:
464.6000 Da
SMILES:
CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@H](OC(=O)C/C(C)=C/C(=O)OC)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO
InChIKey:
PLHKBAWFBXGSEK-ARKADZLNSA-N
InChI:
InChI=1S/C26H40O7/c1-7-16(3)19-9-8-18-24(26(19,5)21(28)10-11-27)17(4)14-20(25(18)31)33-23(30)13-15(2)12-22(29)32-6/h8-9,12,16-20,24-25,27,31H,7,10-11,13-14H2,1-6H3/b15-12+/t16-,17-,18-,19-,20-,24+,25+,26-/m1/s1
Calculated Properties
ALogP:
3.231 lipophilicity
TPSA:
110.13 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
7
Rotatable Bonds:
9
Ring Count:
2
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000554
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Decalins with side chains
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 |
|---|---|---|---|---|
| Antifouling | EC50 | Bugula neritina larva settlement | 29.8 μg/mL | 10.1080/10286020.2020.1729752 Journal of Asian Natural Products Research |