NPs Basic Information
|
Name |
Trichalasin D
|
| Molecular Formula | C24H35NO5 | |
| IUPAC Name* |
7-hydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-10,13-diene-3,6,19-trione
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|
| SMILES |
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)CCC(=O)C(O)CC1
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|
| InChI |
InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h11-13,16-19,22,26H,6-10H2,1-5H3,(H,25,29)/b14-11+/t16-,17+,18+,19-,22+,24-/m1/s1
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|
| InChIKey |
XJUYNUJPENMKRE-RRRFKTONSA-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: | 417.55 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.525 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.78 | MDCK Permeability: | 0.00003640 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.827 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.992 | Plasma Protein Binding (PPB): | 90.92% |
| Volume Distribution (VD): | 0.623 | Fu: | 7.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.521 | CYP2C19-substrate: | 0.427 |
| CYP2C9-inhibitor: | 0.366 | CYP2C9-substrate: | 0.161 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.909 | CYP3A4-substrate: | 0.34 |
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ADMET: Excretion
| Clearance (CL): | 12.651 | Half-life (T1/2): | 0.07 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.888 |
| Drug-inuced Liver Injury (DILI): | 0.406 | AMES Toxicity: | 0.087 |
| Rat Oral Acute Toxicity: | 0.335 | Maximum Recommended Daily Dose: | 0.881 |
| Skin Sensitization: | 0.095 | Carcinogencity: | 0.338 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.55 |
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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 | ||
| ENC002636 |  |
0.787 | D09PJX |  |
0.239 | ||
| ENC004462 |  |
0.767 | D06YFA |  |
0.235 | ||
| ENC001855 |  |
0.639 | D0W2EK |  |
0.232 | ||
| ENC003740 |  |
0.624 | D0D2TN |  |
0.232 | ||
| ENC002049 |  |
0.571 | D0P1FO |  |
0.229 | ||
| ENC004242 |  |
0.559 | D0K7LU |  |
0.226 | ||
| ENC005136 |  |
0.558 | D05AFC |  |
0.225 | ||
| ENC005825 |  |
0.491 | D09WYX |  |
0.225 | ||
| ENC003433 |  |
0.466 | D0I5DS |  |
0.222 | ||
| ENC005809 |  |
0.451 | D0C7JF |  |
0.222 | ||