NPs Basic Information
|
Name |
Asperlenine C
|
| Molecular Formula | C24H25N3O3 | |
| IUPAC Name* |
12-hydroxy-10-methyl-14-(2-methylbut-3-en-2-yl)-1,10,21-triazapentacyclo[10.9.0.02,14.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-3,11-dione
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| SMILES |
C=CC(C)(C)C12CC3(O)C(=O)N(C)c4ccccc4C(=O)N3C1Nc1ccccc12
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|
| InChI |
InChI=1S/C24H25N3O3/c1-5-22(2,3)23-14-24(30)21(29)26(4)18-13-9-6-10-15(18)19(28)27(24)20(23)25-17-12-8-7-11-16(17)23/h5-13,20,25,30H,1,14H2,2-4H3/t20-,23+,24-/m0/s1
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|
| InChIKey |
HZJDAEJNPONYPA-ZTCOLXNVSA-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: | 403.48 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00002940 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.037 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.981 | Plasma Protein Binding (PPB): | 88.56% |
| Volume Distribution (VD): | 1.267 | Fu: | 7.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.499 |
| CYP2C19-inhibitor: | 0.952 | CYP2C19-substrate: | 0.932 |
| CYP2C9-inhibitor: | 0.94 | CYP2C9-substrate: | 0.814 |
| CYP2D6-inhibitor: | 0.788 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.962 | CYP3A4-substrate: | 0.941 |
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ADMET: Excretion
| Clearance (CL): | 2.86 | Half-life (T1/2): | 0.067 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.166 |
| Drug-inuced Liver Injury (DILI): | 0.926 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.832 | Maximum Recommended Daily Dose: | 0.176 |
| Skin Sensitization: | 0.145 | Carcinogencity: | 0.152 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.163 |
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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 | ||
| ENC002594 |  |
0.588 | D0QL3P |  |
0.330 | ||
| ENC003221 |  |
0.536 | D08FTG |  |
0.320 | ||
| ENC003246 |  |
0.536 | D04BNP |  |
0.315 | ||
| ENC005251 |  |
0.442 | D07JVL |  |
0.308 | ||
| ENC003530 |  |
0.421 | D0E0RY |  |
0.306 | ||
| ENC001985 |  |
0.410 | D04QZD |  |
0.292 | ||
| ENC004892 |  |
0.402 | D06UDO |  |
0.291 | ||
| ENC004493 |  |
0.401 | D06FWC |  |
0.291 | ||
| ENC003992 |  |
0.394 | D0R6RO |  |
0.291 | ||
| ENC002358 |  |
0.388 | D0W2NM |  |
0.289 | ||