NPs Basic Information
|
Name |
Diaporindene B
|
| Molecular Formula | C25H30O6 | |
| IUPAC Name* |
(2R,3R)-5-hydroxy-2-(2-hydroxypropan-2-yl)-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2,3-dihydro-1H-indene-4-carbaldehyde
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|
| SMILES |
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)[C@@H]3[C@@H](CC4=C3C(=C(C=C4)O)C=O)C(C)(C)O
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| InChI |
InChI=1S/C25H30O6/c1-13-8-15(23-19(9-13)30-12-20(31-23)25(4,5)29)22-17(24(2,3)28)10-14-6-7-18(27)16(11-26)21(14)22/h6-9,11,17,20,22,27-29H,10,12H2,1-5H3/t17-,20+,22-/m1/s1
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|
| InChIKey |
VKNKNPXXDILXOC-PIPMEXSNSA-N
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|
| Synonyms |
Diaporindene B
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|
| CAS | NA | |
| PubChem CID | 139591468 | |
| 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: | 426.5 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.655 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.241 | Plasma Protein Binding (PPB): | 98.90% |
| Volume Distribution (VD): | 0.592 | Fu: | 1.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.227 |
| CYP2C19-inhibitor: | 0.247 | CYP2C19-substrate: | 0.65 |
| CYP2C9-inhibitor: | 0.47 | CYP2C9-substrate: | 0.911 |
| CYP2D6-inhibitor: | 0.718 | CYP2D6-substrate: | 0.336 |
| CYP3A4-inhibitor: | 0.44 | CYP3A4-substrate: | 0.689 |
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ADMET: Excretion
| Clearance (CL): | 5.424 | Half-life (T1/2): | 0.17 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.101 |
| Drug-inuced Liver Injury (DILI): | 0.103 | AMES Toxicity: | 0.107 |
| Rat Oral Acute Toxicity: | 0.21 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.098 | Carcinogencity: | 0.556 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.052 |
| Respiratory Toxicity: | 0.238 |
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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 | ||
| ENC003964 |  |
1.000 | D0F7CS |  |
0.277 | ||
| ENC003968 |  |
0.523 | D06AWE |  |
0.254 | ||
| ENC003568 |  |
0.523 | D0H2JP |  |
0.254 | ||
| ENC003942 |  |
0.466 | D07MGA |  |
0.250 | ||
| ENC004763 |  |
0.442 | D00NJL |  |
0.244 | ||
| ENC003962 |  |
0.438 | D04TDQ |  |
0.243 | ||
| ENC004126 |  |
0.408 | D0W7WC |  |
0.237 | ||
| ENC000988 |  |
0.366 | D0L1JW |  |
0.233 | ||
| ENC006147 |  |
0.339 | D0WE3O |  |
0.231 | ||
| ENC005186 |  |
0.336 | D0H6QU |  |
0.226 | ||