NPs Basic Information
|
Name |
(+)-brevianamide X
|
| Molecular Formula | C21H23N3O4 | |
| IUPAC Name* |
(3Z,8S,8aS)-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-/m0/s1
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| InChIKey |
LCBNOKFBMBJQFX-QXGSAYMNSA-N
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| Synonyms |
(+)-brevianamide X
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|
| CAS | NA | |
| PubChem CID | 156583113 | |
| 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: | -4.902 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.976 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.067 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 92.32% |
| Volume Distribution (VD): | 0.801 | Fu: | 4.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.127 | CYP1A2-substrate: | 0.364 |
| CYP2C19-inhibitor: | 0.464 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.532 | CYP2C9-substrate: | 0.686 |
| CYP2D6-inhibitor: | 0.358 | CYP2D6-substrate: | 0.408 |
| CYP3A4-inhibitor: | 0.706 | CYP3A4-substrate: | 0.905 |
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ADMET: Excretion
| Clearance (CL): | 3.084 | Half-life (T1/2): | 0.551 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.211 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.069 |
| Rat Oral Acute Toxicity: | 0.896 | Maximum Recommended Daily Dose: | 0.536 |
| Skin Sensitization: | 0.186 | Carcinogencity: | 0.942 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
 |
D0U7GK |  |
0.275 | ||||
|
D01PZD |  |
0.267 | ||||
|
D06GKN |  |
0.261 | ||||
|
D08VRO |  |
0.260 | ||||
|
D05MQK |  |
0.258 | ||||
|
D0H4JM |  |
0.256 | ||||
|
D0W7WC |  |
0.250 | ||||
|
D08UMH |  |
0.248 | ||||
|
D01JGV |  |
0.246 | ||||
|
D0U7GP |  |
0.246 | ||||