NPs Basic Information
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Name |
13-hydroxy-15-methoxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c][1]oxacyclododecine-1,7(8H)-dione
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
(4R)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,8-dione
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| SMILES |
C[C@@H]1CCCC(=O)CCCC2=C(C(=CC(=C2)O)OC)C(=O)O1
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| InChI |
InChI=1S/C17H22O5/c1-11-5-3-7-13(18)8-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m1/s1
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|
| InChIKey |
OSYRWIMJJYFIAF-LLVKDONJSA-N
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|
| Synonyms |
13-hydroxy-15-methoxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c ][1]oxacyclododecine-1,7(8H)-dione
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|
| CAS | NA | |
| PubChem CID | 139586947 | |
| 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: | 2.6 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.799 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.667 | MDCK Permeability: | 0.00003020 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.642 | Plasma Protein Binding (PPB): | 77.43% |
| Volume Distribution (VD): | 0.744 | Fu: | 6.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.957 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.682 | CYP2C19-substrate: | 0.151 |
| CYP2C9-inhibitor: | 0.542 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.878 | CYP2D6-substrate: | 0.885 |
| CYP3A4-inhibitor: | 0.546 | CYP3A4-substrate: | 0.135 |
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ADMET: Excretion
| Clearance (CL): | 11.217 | Half-life (T1/2): | 0.899 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.2 |
| Drug-inuced Liver Injury (DILI): | 0.362 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.86 |
| Skin Sensitization: | 0.192 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.41 |
| Respiratory Toxicity: | 0.187 |
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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 | ||
| ENC003872 |  |
0.776 | D07MGA |  |
0.284 | ||
| ENC005001 |  |
0.768 | D0X5KF |  |
0.278 | ||
| ENC002298 |  |
0.714 | D03SKD |  |
0.273 | ||
| ENC005004 |  |
0.714 | D0L1JW |  |
0.270 | ||
| ENC003318 |  |
0.707 | D00ZFP |  |
0.269 | ||
| ENC005002 |  |
0.676 | D0J4IX |  |
0.268 | ||
| ENC005006 |  |
0.649 | D0C1SF |  |
0.260 | ||
| ENC003973 |  |
0.622 | D0L0ZF |  |
0.252 | ||
| ENC003871 |  |
0.587 | D09PJX |  |
0.250 | ||
| ENC001570 |  |
0.582 | D04TDQ |  |
0.248 | ||