NPs Basic Information
|
Name |
4-O-methyl CJ-12,371
|
| Molecular Formula | C21H18O4 | |
| IUPAC Name* |
8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-7,8-dihydro-6H-naphthalene]-1'-ol
|
|
| SMILES |
COC1CCC2(Oc3cccc4cccc(c34)O2)c2cccc(O)c21
|
|
| InChI |
InChI=1S/C21H18O4/c1-23-16-11-12-21(14-7-4-8-15(22)20(14)16)24-17-9-2-5-13-6-3-10-18(25-21)19(13)17/h2-10,16,22H,11-12H2,1H3/t16-/m0/s1
|
|
| InChIKey |
VOUMQFKWNJSDCU-INIZCTEOSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 334.37 | ALogp: | 4.7 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 47.9 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.92 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.192 | Pgp-substrate: | 0.042 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.276 | Plasma Protein Binding (PPB): | 98.14% |
| Volume Distribution (VD): | 0.854 | Fu: | 1.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.585 | CYP1A2-substrate: | 0.791 |
| CYP2C19-inhibitor: | 0.903 | CYP2C19-substrate: | 0.666 |
| CYP2C9-inhibitor: | 0.871 | CYP2C9-substrate: | 0.913 |
| CYP2D6-inhibitor: | 0.635 | CYP2D6-substrate: | 0.551 |
| CYP3A4-inhibitor: | 0.769 | CYP3A4-substrate: | 0.773 |
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ADMET: Excretion
| Clearance (CL): | 5.314 | Half-life (T1/2): | 0.416 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.501 |
| Drug-inuced Liver Injury (DILI): | 0.511 | AMES Toxicity: | 0.965 |
| Rat Oral Acute Toxicity: | 0.621 | Maximum Recommended Daily Dose: | 0.19 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.906 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.665 |
| Respiratory Toxicity: | 0.921 |
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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 | ||
| ENC005524 |  |
1.000 | D06TJJ |  |
0.306 | ||
| ENC005582 |  |
0.810 | D08CCE |  |
0.291 | ||
| ENC001112 |  |
0.810 | D02NTO |  |
0.271 | ||
| ENC001956 |  |
0.682 | D04DKH |  |
0.264 | ||
| ENC003746 |  |
0.587 | D03KQF |  |
0.262 | ||
| ENC000996 |  |
0.554 | D0H8QL |  |
0.260 | ||
| ENC003201 |  |
0.551 | D0H6TP |  |
0.258 | ||
| ENC003199 |  |
0.543 | D09WKB |  |
0.257 | ||
| ENC002530 |  |
0.543 | D01AXB |  |
0.250 | ||
| ENC005548 |  |
0.527 | D0H5LK |  |
0.250 | ||