NPs Basic Information
|
Name |
neochinulin D
|
| Molecular Formula | C24H29N3O2 | |
| IUPAC Name* |
3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1C=C1NC(=O)C(C)NC1=O
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|
| InChI |
InChI=1S/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-11-10-16(9-8-14(2)3)12-19(17)26-21/h7-8,10-13,15,26H,1,9H2,2-6H3,(H,25,29)(H,27,28)/b20-13-/t15-/m0/s1
|
|
| InChIKey |
YCCLECFRSYOPML-HYTQYMIGSA-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: | 391.52 | ALogp: | 4.1 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.51 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.074 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0.81 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.93 |
| 30% Bioavailability (F30%): | 0.069 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 99.52% |
| Volume Distribution (VD): | 0.238 | Fu: | 1.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.536 | CYP1A2-substrate: | 0.786 |
| CYP2C19-inhibitor: | 0.764 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.87 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.88 | CYP2D6-substrate: | 0.715 |
| CYP3A4-inhibitor: | 0.806 | CYP3A4-substrate: | 0.668 |
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ADMET: Excretion
| Clearance (CL): | 3.153 | Half-life (T1/2): | 0.588 |
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ADMET: Toxicity
| hERG Blockers: | 0.084 | Human Hepatotoxicity (H-HT): | 0.8 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.746 | Maximum Recommended Daily Dose: | 0.127 |
| Skin Sensitization: | 0.094 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.982 |
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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 | ||
| ENC002630 |  |
0.904 | D0R0MW |  |
0.233 | ||
| ENC002460 |  |
0.756 | D0O6KE |  |
0.230 | ||
| ENC003865 |  |
0.734 | D0W7WC |  |
0.227 | ||
| ENC005569 |  |
0.667 | D01PZD |  |
0.226 | ||
| ENC001957 |  |
0.667 | D0Q0PR |  |
0.215 | ||
| ENC002447 |  |
0.663 | D0NG7O |  |
0.209 | ||
| ENC004457 |  |
0.660 | D0JO3U |  |
0.207 | ||
| ENC002068 |  |
0.612 | D06XZW |  |
0.204 | ||
| ENC004230 |  |
0.573 | D01SHZ |  |
0.203 | ||
| ENC002895 |  |
0.558 | D0W6DG |  |
0.202 | ||