NPs Basic Information
|
Name |
Diaporisoindole D
|
| Molecular Formula | C26H31NO6 | |
| IUPAC Name* |
(3R)-7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-3-methoxy-4-(3-methylbut-2-enyl)-2H-isoindol-1-one
|
|
| SMILES |
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)[C@@]3(C4=C(C=CC(=C4C(=O)N3)O)CC=C(C)C)OC
|
|
| InChI |
InChI=1S/C26H31NO6/c1-14(2)7-8-16-9-10-18(28)21-22(16)26(31-6,27-24(21)29)17-11-15(3)12-19-23(17)33-20(13-32-19)25(4,5)30/h7,9-12,20,28,30H,8,13H2,1-6H3,(H,27,29)/t20-,26-/m0/s1
|
|
| InChIKey |
MZRRIONMLYSODP-FNZWTVRRSA-N
|
|
| Synonyms |
Diaporisoindole D
|
|
| CAS | NA | |
| PubChem CID | 139591464 | |
| 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: | 453.5 | ALogp: | 4.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 97.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.581 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.672 | MDCK Permeability: | 0.00001270 |
| Pgp-inhibitor: | 0.851 | Pgp-substrate: | 0.448 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.042 |
| 30% Bioavailability (F30%): | 0.043 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 94.68% |
| Volume Distribution (VD): | 1.152 | Fu: | 3.59% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.221 |
| CYP2C19-inhibitor: | 0.704 | CYP2C19-substrate: | 0.714 |
| CYP2C9-inhibitor: | 0.863 | CYP2C9-substrate: | 0.893 |
| CYP2D6-inhibitor: | 0.763 | CYP2D6-substrate: | 0.543 |
| CYP3A4-inhibitor: | 0.736 | CYP3A4-substrate: | 0.709 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.871 | Half-life (T1/2): | 0.577 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.432 |
| Drug-inuced Liver Injury (DILI): | 0.895 | AMES Toxicity: | 0.328 |
| Rat Oral Acute Toxicity: | 0.148 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.423 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.01 |
——————————————————————————————————————————
*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 | ||
 |
D0Q0PR |  |
0.298 | ||||
|
D0F7CS |  |
0.265 | ||||
|
D07MGA |  |
0.258 | ||||
|
D04UTT |  |
0.254 | ||||
|
D0W7WC |  |
0.235 | ||||
|
D04TDQ |  |
0.232 | ||||
|
D00NJL |  |
0.232 | ||||
|
D0L1JW |  |
0.232 | ||||
|
D02PMO |  |
0.231 | ||||
|
D0Z4XW |  |
0.229 | ||||