NPs Basic Information
|
Name |
4b-hydroxy-12, 13-epoxytrichothec-9-ene
|
| Molecular Formula | C18H26O4 | |
| IUPAC Name* |
(1,2,5,9-tetramethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl)acetate
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|
| SMILES |
CC(=O)OC1CC2(C)OC3C=C(C)CCC3(C)C1(C)C21CO1
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|
| InChI |
InChI=1S/C18H26O4/c1-11-6-7-15(3)13(8-11)22-16(4)9-14(21-12(2)19)17(15,5)18(16)10-20-18/h8,13-14H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,17-,18-/m1/s1
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|
| InChIKey |
ILGBWXKVXNDHCM-OOOWVJFSSA-N
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|
| Synonyms |
NA
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|
| 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: | 306.4 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.42 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00002470 |
| Pgp-inhibitor: | 0.277 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.253 | Plasma Protein Binding (PPB): | 81.11% |
| Volume Distribution (VD): | 1.842 | Fu: | 20.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.925 |
| CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.929 |
| CYP2C9-inhibitor: | 0.065 | CYP2C9-substrate: | 0.067 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.242 |
| CYP3A4-inhibitor: | 0.252 | CYP3A4-substrate: | 0.871 |
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ADMET: Excretion
| Clearance (CL): | 7.347 | Half-life (T1/2): | 0.132 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.441 |
| Drug-inuced Liver Injury (DILI): | 0.462 | AMES Toxicity: | 0.202 |
| Rat Oral Acute Toxicity: | 0.848 | Maximum Recommended Daily Dose: | 0.144 |
| Skin Sensitization: | 0.186 | Carcinogencity: | 0.597 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.653 |
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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 |  |
0.611 | D04GJN |  |
0.257 | ||
| ENC005756 |  |
0.469 | D06IIB |  |
0.254 | ||
| ENC002231 |  |
0.440 | D0Y2YP |  |
0.254 | ||
| ENC001879 |  |
0.421 | D02JNM |  |
0.248 | ||
| ENC002662 |  |
0.371 | D03ZZK |  |
0.244 | ||
| ENC004001 |  |
0.352 | D0Q4SD |  |
0.243 | ||
| ENC004900 |  |
0.349 | D0V2JK |  |
0.243 | ||
| ENC005587 |  |
0.336 | D0P0HT |  |
0.236 | ||
| ENC001856 |  |
0.330 | D09WYX |  |
0.235 | ||
| ENC003759 |  |
0.326 | D0R2KY |  |
0.234 | ||