NPs Basic Information
|
Name |
(-)-brevianamide X
|
| Molecular Formula | C21H23N3O4 | |
| IUPAC Name* |
(3Z,8R,8aR)-8,8a-dihydroxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,4-dione
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| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4CC[C@H]([C@]4(C(=O)N3)O)O
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| InChI |
InChI=1S/C21H23N3O4/c1-4-20(2,3)17-13(12-7-5-6-8-14(12)22-17)11-15-18(26)24-10-9-16(25)21(24,28)19(27)23-15/h4-8,11,16,22,25,28H,1,9-10H2,2-3H3,(H,23,27)/b15-11-/t16-,21-/m1/s1
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| InChIKey |
LCBNOKFBMBJQFX-JCPGYPOLSA-N
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| Synonyms |
(-)-brevianamide X
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|
| CAS | NA | |
| PubChem CID | 156583114 | |
| 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: | 381.4 | ALogp: | 1.9 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.481 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.975 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.042 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 87.39% |
| Volume Distribution (VD): | 0.823 | Fu: | 10.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.114 | CYP1A2-substrate: | 0.304 |
| CYP2C19-inhibitor: | 0.509 | CYP2C19-substrate: | 0.827 |
| CYP2C9-inhibitor: | 0.634 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.303 | CYP2D6-substrate: | 0.471 |
| CYP3A4-inhibitor: | 0.75 | CYP3A4-substrate: | 0.898 |
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ADMET: Excretion
| Clearance (CL): | 2.582 | Half-life (T1/2): | 0.853 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.208 |
| Drug-inuced Liver Injury (DILI): | 0.92 | AMES Toxicity: | 0.376 |
| Rat Oral Acute Toxicity: | 0.995 | Maximum Recommended Daily Dose: | 0.92 |
| Skin Sensitization: | 0.426 | Carcinogencity: | 0.864 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.97 |
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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 | ||
| ENC004440 |  |
1.000 | D0U7GK |  |
0.275 | ||
| ENC002714 |  |
0.747 | D01PZD |  |
0.267 | ||
| ENC002715 |  |
0.685 | D06GKN |  |
0.261 | ||
| ENC004932 |  |
0.667 | D08VRO |  |
0.260 | ||
| ENC002925 |  |
0.667 | D05MQK |  |
0.258 | ||
| ENC004928 |  |
0.652 | D0H4JM |  |
0.256 | ||
| ENC002717 |  |
0.648 | D0W7WC |  |
0.250 | ||
| ENC002459 |  |
0.591 | D08UMH |  |
0.248 | ||
| ENC001957 |  |
0.589 | D01JGV |  |
0.246 | ||
| ENC005569 |  |
0.589 | D0U7GP |  |
0.246 | ||