NPs Basic Information
|
Name |
29-Hydroxyechinulin
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| Molecular Formula | C29H39N3O3 | |
| IUPAC Name* |
(3S,6S)-3-[[7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
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| SMILES |
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)C/C=C(\C)/CO)C(C)(C)C=C
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| InChI |
InChI=1S/C29H39N3O3/c1-8-29(6,7)26-23(15-24-28(35)30-19(5)27(34)31-24)22-14-20(11-9-17(2)3)13-21(25(22)32-26)12-10-18(4)16-33/h8-10,13-14,19,24,32-33H,1,11-12,15-16H2,2-7H3,(H,30,35)(H,31,34)/b18-10+/t19-,24-/m0/s1
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| InChIKey |
MVKGYZYBPOAFAE-JTOWPZHPSA-N
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| Synonyms |
29-hydroxyechinulin
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|
| CAS | NA | |
| PubChem CID | 139590422 | |
| 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: | 477.6 | ALogp: | 5.8 |
| HBD: | 4 | HBA: | 3 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 94.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 35 | QED Weighted: | 0.393 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.914 | MDCK Permeability: | 0.00000919 |
| Pgp-inhibitor: | 0.84 | Pgp-substrate: | 0.242 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.943 |
| 30% Bioavailability (F30%): | 0.164 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 98.06% |
| Volume Distribution (VD): | 0.737 | Fu: | 1.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.142 | CYP1A2-substrate: | 0.111 |
| CYP2C19-inhibitor: | 0.776 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.71 | CYP2C9-substrate: | 0.239 |
| CYP2D6-inhibitor: | 0.865 | CYP2D6-substrate: | 0.456 |
| CYP3A4-inhibitor: | 0.947 | CYP3A4-substrate: | 0.409 |
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ADMET: Excretion
| Clearance (CL): | 3.47 | Half-life (T1/2): | 0.329 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.446 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.587 | Maximum Recommended Daily Dose: | 0.877 |
| Skin Sensitization: | 0.3 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.98 |
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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 |  |
0.209 | ||||
|
D03VFL |  |
0.201 | ||||
|
D0W7WC |  |
0.193 | ||||
|
D06BLQ |  |
0.191 | ||||
|
D0O6KE |  |
0.186 | ||||
|
D0NG7O |  |
0.183 | ||||
|
D05XQE |  |
0.183 | ||||
|
D06FVX |  |
0.183 | ||||
|
D0R0MW |  |
0.182 | ||||
|
D0L7AS |  |
0.182 | ||||