NPs Basic Information
|
Name |
Aulicine
|
| Molecular Formula | C18H25NO4 | |
| IUPAC Name* |
(1R,10R,12R)-4,5,12-trimethoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-3-ol
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|
| SMILES |
CO[C@@H]1CC[C@]23CCN([C@@H]2C1)CC4=CC(=C(C(=C34)O)OC)OC
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|
| InChI |
InChI=1S/C18H25NO4/c1-21-12-4-5-18-6-7-19(14(18)9-12)10-11-8-13(22-2)17(23-3)16(20)15(11)18/h8,12,14,20H,4-7,9-10H2,1-3H3/t12-,14-,18+/m1/s1
|
|
| InChIKey |
XQFCONVZHYBBOH-DFHBCGBQSA-N
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|
| Synonyms |
Aulicine
|
|
| CAS | NA | |
| PubChem CID | 72695729 | |
| 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: | 319.4 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 51.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.927 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.956 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.248 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.996 | Plasma Protein Binding (PPB): | 40.71% |
| Volume Distribution (VD): | 2.806 | Fu: | 38.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.8 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.896 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.517 |
| CYP2D6-inhibitor: | 0.153 | CYP2D6-substrate: | 0.832 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.823 |
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ADMET: Excretion
| Clearance (CL): | 6.771 | Half-life (T1/2): | 0.825 |
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ADMET: Toxicity
| hERG Blockers: | 0.12 | Human Hepatotoxicity (H-HT): | 0.671 |
| Drug-inuced Liver Injury (DILI): | 0.077 | AMES Toxicity: | 0.118 |
| Rat Oral Acute Toxicity: | 0.367 | Maximum Recommended Daily Dose: | 0.937 |
| Skin Sensitization: | 0.361 | Carcinogencity: | 0.073 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.891 |
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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 | ||
| ENC003230 |  |
0.404 | D01FFA |  |
0.311 | ||
| ENC001089 |  |
0.316 | D09PJX |  |
0.290 | ||
| ENC005556 |  |
0.314 | D03SKD |  |
0.287 | ||
| ENC001059 |  |
0.307 | D09OBB |  |
0.281 | ||
| ENC005314 |  |
0.305 | D0Q4YI |  |
0.280 | ||
| ENC003801 |  |
0.299 | D0R9VR |  |
0.276 | ||
| ENC003612 |  |
0.299 | D0J4IX |  |
0.270 | ||
| ENC000799 |  |
0.299 | D0T6RC |  |
0.267 | ||
| ENC002513 |  |
0.293 | D0X5KF |  |
0.267 | ||
| ENC003791 |  |
0.293 | D0T3HY |  |
0.263 | ||