NPs Basic Information
|
Name |
(+)-trichodermatrione A
|
| Molecular Formula | C14H14O4 | |
| IUPAC Name* |
3-hydroxy-4,7-dimethyltricyclo[6.4.0.01,6]dodeca-3,9-diene-2,5,11-trione
|
|
| SMILES |
CC1=C(O)C(=O)C23CC(=O)C=CC2C(C)C3C1=O
|
|
| InChI |
InChI=1S/C14H14O4/c1-6-9-4-3-8(15)5-14(9)10(6)11(16)7(2)12(17)13(14)18/h3-4,6,9-10,17H,5H2,1-2H3/t6-,9+,10-,14-/m0/s1
|
|
| InChIKey |
VSQJKJLMLQOBMS-SLXTUHGTSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 246.26 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.708 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.664 | MDCK Permeability: | 0.00009880 |
| Pgp-inhibitor: | 0.336 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.768 | Plasma Protein Binding (PPB): | 72.97% |
| Volume Distribution (VD): | 0.357 | Fu: | 32.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.843 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.745 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.078 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.469 |
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ADMET: Excretion
| Clearance (CL): | 7.662 | Half-life (T1/2): | 0.291 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.633 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.805 | Maximum Recommended Daily Dose: | 0.846 |
| Skin Sensitization: | 0.476 | Carcinogencity: | 0.823 |
| Eye Corrosion: | 0.038 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.973 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
 |
D0K7LU |  |
0.276 | ||||
|
D08NQZ |  |
0.222 | ||||
|
D0R9WP |  |
0.222 | ||||
|
D0S0LZ |  |
0.222 | ||||
|
D0I5DS |  |
0.222 | ||||
|
D0R6RC |  |
0.218 | ||||
|
D0J2NK |  |
0.218 | ||||
|
D08LTU |  |
0.216 | ||||
|
D0IL7L |  |
0.214 | ||||
|
D0H1AR |  |
0.211 | ||||