NPs Basic Information
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Name |
15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclododecine-1,12,13-trione
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
(4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione
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| SMILES |
C[C@@H]1CCCCCCCC2=C(C(=CC(=O)C2=O)OC)C(=O)O1
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| InChI |
InChI=1S/C17H22O5/c1-11-8-6-4-3-5-7-9-12-15(17(20)22-11)14(21-2)10-13(18)16(12)19/h10-11H,3-9H2,1-2H3/t11-/m1/s1
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|
| InChIKey |
OUUDLJZSQWAFTF-LLVKDONJSA-N
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|
| Synonyms |
15-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c ][1]oxacyclododecine-1,12,13-trione
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|
| CAS | NA | |
| PubChem CID | 139587163 | |
| 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: | 306.4 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.422 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00002200 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.125 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.397 | Plasma Protein Binding (PPB): | 97.62% |
| Volume Distribution (VD): | 1.148 | Fu: | 3.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.952 | CYP1A2-substrate: | 0.669 |
| CYP2C19-inhibitor: | 0.524 | CYP2C19-substrate: | 0.117 |
| CYP2C9-inhibitor: | 0.63 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.835 | CYP2D6-substrate: | 0.597 |
| CYP3A4-inhibitor: | 0.345 | CYP3A4-substrate: | 0.097 |
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ADMET: Excretion
| Clearance (CL): | 12.743 | Half-life (T1/2): | 0.756 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.177 | AMES Toxicity: | 0.096 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.135 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.811 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.693 |
| Respiratory Toxicity: | 0.394 |
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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 | ||
| ENC003318 |  |
0.524 | D03WAJ |  |
0.261 | ||
| ENC002298 |  |
0.519 | D00ETS |  |
0.244 | ||
| ENC005004 |  |
0.519 | D0X5KF |  |
0.228 | ||
| ENC005005 |  |
0.519 | D07GRH |  |
0.226 | ||
| ENC005007 |  |
0.471 | D06HBQ |  |
0.215 | ||
| ENC002297 |  |
0.463 | D09OBB |  |
0.214 | ||
| ENC005003 |  |
0.463 | D0G8BV |  |
0.214 | ||
| ENC001527 |  |
0.430 | D03SKD |  |
0.212 | ||
| ENC004755 |  |
0.416 | D00XHD |  |
0.211 | ||
| ENC003715 |  |
0.402 | D0K7LU |  |
0.209 | ||