NPs Basic Information
|
Name |
(-)-trichodermatrione A
|
| Molecular Formula | C15H16O3 | |
| IUPAC Name* |
3-hydroxy-2,8-dimethyl-4-methylidene-4a,5,8a,9-tetrahydroindeno[1,7a-a]indene-1,6-dione
|
|
| SMILES |
C=C1C(O)=C(C)C(=O)C2C(C)C3C=CC(=O)CC132
|
|
| InChI |
InChI=1S/C15H16O3/c1-7-11-5-4-10(16)6-15(11)9(3)13(17)8(2)14(18)12(7)15/h4-5,7,11-12,17H,3,6H2,1-2H3/t7-,11+,12-,15-/m1/s1
|
|
| InChIKey |
ZAIHCYAFSZJFDT-ONLOKYGWSA-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: | 244.29 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.712 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00006220 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.248 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.533 | Plasma Protein Binding (PPB): | 73.11% |
| Volume Distribution (VD): | 1.264 | Fu: | 28.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.743 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.81 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.166 | CYP3A4-substrate: | 0.339 |
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ADMET: Excretion
| Clearance (CL): | 7.557 | Half-life (T1/2): | 0.396 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.062 |
| Drug-inuced Liver Injury (DILI): | 0.834 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.881 | Maximum Recommended Daily Dose: | 0.474 |
| Skin Sensitization: | 0.207 | Carcinogencity: | 0.833 |
| Eye Corrosion: | 0.817 | Eye Irritation: | 0.097 |
| Respiratory Toxicity: | 0.98 |
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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 | ||
| ENC004595 |  |
0.778 | D0K7LU |  |
0.276 | ||
| ENC004596 |  |
0.778 | D0D2VS |  |
0.225 | ||
| ENC000788 |  |
0.305 | D0H1AR |  |
0.211 | ||
| ENC001006 |  |
0.276 | D0I5DS |  |
0.210 | ||
| ENC004782 |  |
0.276 | D0A2AJ |  |
0.210 | ||
| ENC002293 |  |
0.274 | D07JHH |  |
0.207 | ||
| ENC001362 |  |
0.258 | D0IL7L |  |
0.202 | ||
| ENC002338 |  |
0.257 | D04JHN |  |
0.200 | ||
| ENC002805 |  |
0.250 | D0R9WP |  |
0.200 | ||
| ENC001761 |  |
0.247 | D08NQZ |  |
0.200 | ||