NPs Basic Information
|
Name |
Dehydroechinulin
|
| Molecular Formula | C29H37N3O2 | |
| IUPAC Name* |
(3S,6E)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
C[C@H]1C(=O)N/C(=C/C2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C)/C(=O)N1
|
|
| InChI |
InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)/b24-16+/t19-/m0/s1
|
|
| InChIKey |
NVZHTXBVXJVJTP-JWGRYVKWSA-N
|
|
| Synonyms |
Dehydroechinulin; CHEBI:193011
|
|
| CAS | NA | |
| PubChem CID | 162889366 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 459.6 | ALogp: | 7.2 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 34 | QED Weighted: | 0.362 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.179 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.095 | Pgp-substrate: | 0.061 |
| Human Intestinal Absorption (HIA): | 0.075 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.857 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 97.45% |
| Volume Distribution (VD): | 1.669 | Fu: | 1.50% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.409 | CYP1A2-substrate: | 0.649 |
| CYP2C19-inhibitor: | 0.849 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.921 | CYP2C9-substrate: | 0.869 |
| CYP2D6-inhibitor: | 0.922 | CYP2D6-substrate: | 0.414 |
| CYP3A4-inhibitor: | 0.813 | CYP3A4-substrate: | 0.736 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.617 | Half-life (T1/2): | 0.404 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.93 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.641 | Maximum Recommended Daily Dose: | 0.225 |
| Skin Sensitization: | 0.158 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.978 |
——————————————————————————————————————————
*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 | ||
| ENC000859 |  |
0.704 | D06BLQ |  |
0.211 | ||
| ENC002460 |  |
0.693 | D0Q0PR |  |
0.206 | ||
| ENC002630 |  |
0.676 | D0R0MW |  |
0.203 | ||
| ENC006144 |  |
0.660 | D0O6KE |  |
0.199 | ||
| ENC002896 |  |
0.626 | D0W7WC |  |
0.189 | ||
| ENC003867 |  |
0.612 | D0B1IP |  |
0.182 | ||
| ENC003866 |  |
0.612 | D03VFL |  |
0.181 | ||
| ENC003796 |  |
0.563 | D0L7LC |  |
0.180 | ||
| ENC005008 |  |
0.545 | D05QDC |  |
0.173 | ||
| ENC004230 |  |
0.522 | D01PZD |  |
0.172 | ||