NPs Basic Information
|
Name |
Asperlenine A
|
| Molecular Formula | C20H22N2O4 | |
| IUPAC Name* |
5-(1-hydroxyethyl)-8,8-dimethyl-16-oxido-7-aza-16-azoniapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione
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| SMILES |
CC(O)C1C(=O)C2C3C4=C[NH+]([O-])c5cccc(c54)CC3C(C)(C)N2C1=O
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|
| InChI |
InChI=1S/C20H22N2O4/c1-9(23)14-18(24)17-16-11-8-21(26)13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8-9,12,14,16-17,21,23H,7H2,1-3H3/t9-,12-,14-,16+,17+/m1/s1
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| InChIKey |
XQZPZFOTPIASRZ-MPEFRYBBSA-N
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|
| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 354.41 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.577 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.97 | MDCK Permeability: | 0.00000655 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.015 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 96.82% |
| Volume Distribution (VD): | 0.357 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.318 | CYP1A2-substrate: | 0.527 |
| CYP2C19-inhibitor: | 0.181 | CYP2C19-substrate: | 0.368 |
| CYP2C9-inhibitor: | 0.907 | CYP2C9-substrate: | 0.922 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.17 | CYP3A4-substrate: | 0.717 |
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ADMET: Excretion
| Clearance (CL): | 2.977 | Half-life (T1/2): | 0.329 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.343 |
| Rat Oral Acute Toxicity: | 0.514 | Maximum Recommended Daily Dose: | 0.955 |
| Skin Sensitization: | 0.175 | Carcinogencity: | 0.806 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.474 |
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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 | ||
| ENC003506 |  |
0.414 | D0W7RJ |  |
0.252 | ||
| ENC006111 |  |
0.317 | D0Q2AT |  |
0.236 | ||
| ENC006110 |  |
0.308 | D0R2KJ |  |
0.236 | ||
| ENC003722 |  |
0.280 | D0H6QU |  |
0.231 | ||
| ENC005091 |  |
0.278 | D08NQZ |  |
0.230 | ||
| ENC002573 |  |
0.260 | D0C1IW |  |
0.230 | ||
| ENC002082 |  |
0.259 | D04KTZ |  |
0.230 | ||
| ENC000584 |  |
0.259 | D0Q1MS |  |
0.229 | ||
| ENC000856 |  |
0.259 | D06TQZ |  |
0.226 | ||
| ENC004048 |  |
0.258 | D06YFA |  |
0.226 | ||