NPs Basic Information
|
Name |
Diaporisoindole B
|
| Molecular Formula | C25H29NO5 | |
| IUPAC Name* |
(3R)-7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-2,3-dihydroisoindol-1-one
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| SMILES |
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)[C@H]3C4=C(C=CC(=C4C(=O)N3)O)CC=C(C)C
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| InChI |
InChI=1S/C25H29NO5/c1-13(2)6-7-15-8-9-17(27)21-20(15)22(26-24(21)28)16-10-14(3)11-18-23(16)31-19(12-30-18)25(4,5)29/h6,8-11,19,22,27,29H,7,12H2,1-5H3,(H,26,28)/t19-,22-/m0/s1
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| InChIKey |
FMZQVUPZAJIUSS-UGKGYDQZSA-N
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| Synonyms |
Diaporisoindole B
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|
| CAS | NA | |
| PubChem CID | 139051041 | |
| 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: | 423.5 | ALogp: | 4.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.762 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.476 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.038 | 20% Bioavailability (F20%): | 0.099 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 95.48% |
| Volume Distribution (VD): | 0.629 | Fu: | 4.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.856 | CYP1A2-substrate: | 0.383 |
| CYP2C19-inhibitor: | 0.711 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.758 | CYP2C9-substrate: | 0.905 |
| CYP2D6-inhibitor: | 0.925 | CYP2D6-substrate: | 0.686 |
| CYP3A4-inhibitor: | 0.214 | CYP3A4-substrate: | 0.244 |
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ADMET: Excretion
| Clearance (CL): | 10.75 | Half-life (T1/2): | 0.212 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.542 |
| Drug-inuced Liver Injury (DILI): | 0.788 | AMES Toxicity: | 0.066 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.444 |
| Skin Sensitization: | 0.535 | Carcinogencity: | 0.244 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.073 |
| Respiratory Toxicity: | 0.198 |
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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 | ||
 |
D0Q0PR |  |
0.283 | ||||
|
D0F7CS |  |
0.275 | ||||
|
D04TDQ |  |
0.250 | ||||
|
D07MGA |  |
0.248 | ||||
|
D04UTT |  |
0.244 | ||||
|
D00NJL |  |
0.242 | ||||
|
D0L1JW |  |
0.241 | ||||
|
D0W7WC |  |
0.235 | ||||
|
D03DJL |  |
0.228 | ||||
|
D0L7AS |  |
0.223 | ||||