NPs Basic Information
|
Name |
Dasycarpidan-1-methanol, acetate (ester)
|
| Molecular Formula | C20H26N2O2 | |
| IUPAC Name* |
(16-ethyl-15-methyl-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-11-yl)methyl acetate
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|
| SMILES |
CCC1C2CCN(C1C3=C(C2COC(=O)C)NC4=CC=CC=C43)C
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|
| InChI |
InChI=1S/C20H26N2O2/c1-4-13-14-9-10-22(3)20(13)18-15-7-5-6-8-17(15)21-19(18)16(14)11-24-12(2)23/h5-8,13-14,16,20-21H,4,9-11H2,1-3H3
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|
| InChIKey |
OWHRWZYNUQDQEF-UHFFFAOYSA-N
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|
| Synonyms |
Dasycarpidan-1-methanol, acetate (ester)
|
|
| CAS | NA | |
| PubChem CID | 550072 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 326.4 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 45.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.844 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0.674 | Pgp-substrate: | 0.766 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.182 |
| 30% Bioavailability (F30%): | 0.496 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 59.14% |
| Volume Distribution (VD): | 1.382 | Fu: | 39.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.27 | CYP1A2-substrate: | 0.773 |
| CYP2C19-inhibitor: | 0.256 | CYP2C19-substrate: | 0.951 |
| CYP2C9-inhibitor: | 0.093 | CYP2C9-substrate: | 0.212 |
| CYP2D6-inhibitor: | 0.825 | CYP2D6-substrate: | 0.881 |
| CYP3A4-inhibitor: | 0.356 | CYP3A4-substrate: | 0.909 |
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ADMET: Excretion
| Clearance (CL): | 3.893 | Half-life (T1/2): | 0.222 |
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ADMET: Toxicity
| hERG Blockers: | 0.866 | Human Hepatotoxicity (H-HT): | 0.172 |
| Drug-inuced Liver Injury (DILI): | 0.118 | AMES Toxicity: | 0.14 |
| Rat Oral Acute Toxicity: | 0.87 | Maximum Recommended Daily Dose: | 0.95 |
| Skin Sensitization: | 0.058 | Carcinogencity: | 0.188 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC002064 |  |
0.352 | D01JGV |  |
0.362 | ||
| ENC002980 |  |
0.333 | D0H4JM |  |
0.362 | ||
| ENC004694 |  |
0.333 | D0U7GP |  |
0.362 | ||
| ENC003914 |  |
0.333 | D0K0KH |  |
0.316 | ||
| ENC004695 |  |
0.333 | D00YLW |  |
0.278 | ||
| ENC001926 |  |
0.327 | D06BCB |  |
0.277 | ||
| ENC001635 |  |
0.327 | D0X7KB |  |
0.275 | ||
| ENC004458 |  |
0.321 | D02IOH |  |
0.274 | ||
| ENC002042 |  |
0.315 | D0S5LO |  |
0.274 | ||
| ENC003874 |  |
0.311 | D08VRO |  |
0.269 | ||