NPs Basic Information
|
Name |
Diaporisoindole E
|
| Molecular Formula | C26H31NO6 | |
| IUPAC Name* |
(3S)-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
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|
| 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
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|
| 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
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|
| InChIKey |
MZRRIONMLYSODP-RXFWQSSRSA-N
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|
| Synonyms |
Diaporisoindole E
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|
| CAS | NA | |
| PubChem CID | 139591465 | |
| 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: | 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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.593 | Pgp-substrate: | 0.58 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.069 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.208 | Plasma Protein Binding (PPB): | 93.58% |
| Volume Distribution (VD): | 1.168 | Fu: | 5.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.106 | CYP1A2-substrate: | 0.3 |
| CYP2C19-inhibitor: | 0.718 | CYP2C19-substrate: | 0.77 |
| CYP2C9-inhibitor: | 0.858 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.812 | CYP2D6-substrate: | 0.618 |
| CYP3A4-inhibitor: | 0.701 | CYP3A4-substrate: | 0.769 |
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ADMET: Excretion
| Clearance (CL): | 9.506 | Half-life (T1/2): | 0.206 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.459 |
| Drug-inuced Liver Injury (DILI): | 0.929 | AMES Toxicity: | 0.272 |
| Rat Oral Acute Toxicity: | 0.155 | Maximum Recommended Daily Dose: | 0.965 |
| Skin Sensitization: | 0.208 | Carcinogencity: | 0.709 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.057 |
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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 | ||
| ENC003962 |  |
1.000 | D0Q0PR |  |
0.298 | ||
| ENC003568 |  |
0.683 | D0F7CS |  |
0.265 | ||
| ENC003569 |  |
0.683 | D07MGA |  |
0.258 | ||
| ENC003968 |  |
0.651 | D04UTT |  |
0.254 | ||
| ENC004763 |  |
0.613 | D0W7WC |  |
0.235 | ||
| ENC003942 |  |
0.586 | D04TDQ |  |
0.232 | ||
| ENC004126 |  |
0.563 | D00NJL |  |
0.232 | ||
| ENC000988 |  |
0.462 | D0L1JW |  |
0.232 | ||
| ENC003964 |  |
0.438 | D02PMO |  |
0.231 | ||
| ENC003967 |  |
0.438 | D0Z4XW |  |
0.229 | ||