SCS-C000424
Ω-hydroxydigitoemodin
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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:
10.1039/c8ra04865g
· RSC Advances
Drug-likeness (Lipinski Ro5)
Molecular Weight
270.2 Da
Threshold ≤ 500
ALogP
1.37
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H10O5
Molecular Weight:
270.2400 Da
SMILES:
O=C1c2cc(O)ccc2C(=O)c2c(O)cc(CO)cc21
InChIKey:
PHLKYEYAMVHICB-UHFFFAOYSA-N
InChI:
InChI=1S/C15H10O5/c16-6-7-3-11-13(12(18)4-7)15(20)9-2-1-8(17)5-10(9)14(11)19/h1-5,16-18H,6H2
Calculated Properties
ALogP:
1.365 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000424
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibition | acetylcholinesterase | 100.0 μM | 10.1039/c8ra04865g RSC Advances |