NPs Basic Information
|
Name |
variecolorin H
|
| Molecular Formula | C20H23N3O3 | |
| IUPAC Name* |
(6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
CC1(C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1)OC
|
|
| InChI |
InChI=1S/C20H23N3O3/c1-6-19(2,3)16-13(12-9-7-8-10-14(12)21-16)11-15-17(24)23-20(4,26-5)18(25)22-15/h6-11,21H,1H2,2-5H3,(H,22,25)(H,23,24)/b15-11-
|
|
| InChIKey |
AULFXBHXEZPTRY-PTNGSMBKSA-N
|
|
| Synonyms |
variecolorin H; CHEMBL251052
|
|
| CAS | NA | |
| PubChem CID | 23655530 | |
| ChEMBL ID | CHEMBL251052 |
*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: | 353.4 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.582 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.725 | MDCK Permeability: | 0.00002660 |
| Pgp-inhibitor: | 0.992 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.028 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.948 | Plasma Protein Binding (PPB): | 90.84% |
| Volume Distribution (VD): | 0.729 | Fu: | 3.46% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.196 | CYP1A2-substrate: | 0.956 |
| CYP2C19-inhibitor: | 0.617 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.247 | CYP2C9-substrate: | 0.871 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.535 |
| CYP3A4-inhibitor: | 0.767 | CYP3A4-substrate: | 0.921 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.727 | Half-life (T1/2): | 0.746 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.175 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.825 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.17 | Carcinogencity: | 0.113 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.971 |
——————————————————————————————————————————
*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 | ||
| ENC002717 |  |
0.805 | D01PZD |  |
0.298 | ||
| ENC001957 |  |
0.691 | D0W7WC |  |
0.274 | ||
| ENC005569 |  |
0.691 | D0Y7RW |  |
0.255 | ||
| ENC003865 |  |
0.685 | D08UMH |  |
0.250 | ||
| ENC002715 |  |
0.656 | D0H5MB |  |
0.250 | ||
| ENC002895 |  |
0.647 | D07RGW |  |
0.237 | ||
| ENC002714 |  |
0.604 | D0E4DW |  |
0.235 | ||
| ENC004926 |  |
0.604 | D0Z9NZ |  |
0.234 | ||
| ENC004441 |  |
0.591 | D0U5RT |  |
0.234 | ||
| ENC004927 |  |
0.591 | D04OSE |  |
0.232 | ||