NPs Basic Information
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Name |
12alpha-Fumitremorgin C
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| Molecular Formula | C22H25N3O3 | |
| IUPAC Name* |
7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
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| SMILES |
CC(=CC1C2=C(CC3N1C(=O)C4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C
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| InChI |
InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3
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| InChIKey |
DBEYVIGIPJSTOR-UHFFFAOYSA-N
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| Synonyms |
12alpha-Fumitremorgin C; MEGxm0_000008; CHEBI:182237; BCP28921; NCGC00380742-01; (1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11.0^{4,9.0^{15,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione; 7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione; NCGC00380742-01_C22H25N3O3_9-Methoxy-12-(2-methyl-1-propen-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5H,14H-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione
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| CAS | NA | |
| PubChem CID | 14105029 | |
| 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: | 379.5 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.809 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.757 | MDCK Permeability: | 0.00000849 |
| Pgp-inhibitor: | 0.263 | Pgp-substrate: | 0.437 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.498 | Plasma Protein Binding (PPB): | 93.44% |
| Volume Distribution (VD): | 0.807 | Fu: | 4.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.539 |
| CYP2C19-inhibitor: | 0.867 | CYP2C19-substrate: | 0.727 |
| CYP2C9-inhibitor: | 0.761 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.226 |
| CYP3A4-inhibitor: | 0.782 | CYP3A4-substrate: | 0.845 |
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ADMET: Excretion
| Clearance (CL): | 7.385 | Half-life (T1/2): | 0.167 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.965 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.83 | Maximum Recommended Daily Dose: | 0.861 |
| Skin Sensitization: | 0.203 | Carcinogencity: | 0.084 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.943 |
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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 | ||
| ENC001060 |  |
1.000 | D05MQK |  |
0.325 | ||
| ENC003264 |  |
0.636 | D0J4JM |  |
0.301 | ||
| ENC001958 |  |
0.636 | D0G8NJ |  |
0.298 | ||
| ENC003265 |  |
0.618 | D0U7GP |  |
0.283 | ||
| ENC002020 |  |
0.584 | D01JGV |  |
0.283 | ||
| ENC001941 |  |
0.534 | D06YFA |  |
0.277 | ||
| ENC002519 |  |
0.524 | D0H4JM |  |
0.273 | ||
| ENC004458 |  |
0.520 | D09OBB |  |
0.269 | ||
| ENC003013 |  |
0.491 | D0P0RX |  |
0.264 | ||
| ENC002520 |  |
0.481 | D00XHD |  |
0.258 | ||