NPs Basic Information
|
Name |
MappianineE
|
| Molecular Formula | C22H22N2O5 | |
| IUPAC Name* |
(2S,6S,12bS)-3-methoxycarbonyl-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid
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| SMILES |
C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(C[C@H](N2C=C1C(=O)OC)C(=O)O)C4=CC=CC=C4N3
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| InChI |
InChI=1S/C22H22N2O5/c1-3-12(11-25)14-8-18-20-15(13-6-4-5-7-17(13)23-20)9-19(21(26)27)24(18)10-16(14)22(28)29-2/h3-7,10-11,14,18-19,23H,8-9H2,1-2H3,(H,26,27)/b12-3-/t14-,18-,19-/m0/s1
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| InChIKey |
JDCMHAZJGBZWEF-CVOKLGQBSA-N
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| Synonyms |
2156608-31-8; MappianineE; Mappianine E
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|
| CAS | NA | |
| PubChem CID | 137347201 | |
| 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: | 394.4 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.024 | MDCK Permeability: | 0.00003020 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.427 |
| Human Intestinal Absorption (HIA): | 0.321 | 20% Bioavailability (F20%): | 0.028 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.397 | Plasma Protein Binding (PPB): | 87.20% |
| Volume Distribution (VD): | 0.317 | Fu: | 9.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.089 | CYP1A2-substrate: | 0.136 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.325 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.028 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 2.951 | Half-life (T1/2): | 0.839 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.124 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.42 | Maximum Recommended Daily Dose: | 0.991 |
| Skin Sensitization: | 0.754 | Carcinogencity: | 0.828 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.089 |
| Respiratory Toxicity: | 0.994 |
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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 | ||
| ENC004614 |  |
1.000 | D01JGV |  |
0.444 | ||
| ENC004613 |  |
0.841 | D0U7GP |  |
0.444 | ||
| ENC004458 |  |
0.331 | D0H4JM |  |
0.368 | ||
| ENC005998 |  |
0.324 | D09HDR |  |
0.316 | ||
| ENC003914 |  |
0.316 | D05MQK |  |
0.299 | ||
| ENC005999 |  |
0.315 | D0K0KH |  |
0.291 | ||
| ENC004683 |  |
0.314 | D00YLW |  |
0.280 | ||
| ENC002064 |  |
0.314 | D0A0JH |  |
0.278 | ||
| ENC002042 |  |
0.314 | D04XPW |  |
0.277 | ||
| ENC002899 |  |
0.313 | D01STB |  |
0.269 | ||