NPs Basic Information
|
Name |
trichoderminol
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
[5-(hydroxymethyl)-1,2-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl]acetate
|
|
| SMILES |
CC(=O)OC1CC2OC3C=C(CO)CCC3(C)C1(C)C21CO1
|
|
| InChI |
InChI=1S/C17H24O5/c1-10(19)21-13-7-14-17(9-20-17)16(13,3)15(2)5-4-11(8-18)6-12(15)22-14/h6,12-14,18H,4-5,7-9H2,1-3H3/t12-,13-,14-,15+,16-,17+/m1/s1
|
|
| InChIKey |
OMKHKSWKBUZDCZ-IKIFYQGPSA-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: | 308.37 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 68.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.481 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.742 | MDCK Permeability: | 0.00002210 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.603 | Plasma Protein Binding (PPB): | 39.10% |
| Volume Distribution (VD): | 1.229 | Fu: | 64.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.146 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.812 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.081 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.266 |
| CYP3A4-inhibitor: | 0.102 | CYP3A4-substrate: | 0.389 |
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ADMET: Excretion
| Clearance (CL): | 5.174 | Half-life (T1/2): | 0.387 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.409 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.925 | Maximum Recommended Daily Dose: | 0.431 |
| Skin Sensitization: | 0.188 | Carcinogencity: | 0.763 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.919 |
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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 | ||
| ENC003277 |  |
0.773 | D0Y2YP |  |
0.263 | ||
| ENC004001 |  |
0.600 | D0Y7IU |  |
0.259 | ||
| ENC002231 |  |
0.557 | D04QNO |  |
0.259 | ||
| ENC006152 |  |
0.469 | D02JNM |  |
0.257 | ||
| ENC001856 |  |
0.449 | D04GJN |  |
0.255 | ||
| ENC001879 |  |
0.434 | D0I2SD |  |
0.255 | ||
| ENC002662 |  |
0.347 | D09WYX |  |
0.254 | ||
| ENC003086 |  |
0.347 | D0X4RS |  |
0.252 | ||
| ENC003913 |  |
0.341 | D06IIB |  |
0.252 | ||
| ENC003912 |  |
0.333 | D06XHC |  |
0.250 | ||