NPs Basic Information
|
Name |
3-epi-merulin A
|
| Molecular Formula | C14H22O4 | |
| IUPAC Name* |
(1S,6S,9S,10S)-10-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one
|
|
| SMILES |
C[C@@]12C(=O)CCC([C@@]13CC[C@@H]([C@H](C3)OO2)O)(C)C
|
|
| InChI |
InChI=1S/C14H22O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h9-10,15H,4-8H2,1-3H3/t9-,10-,13+,14-/m0/s1
|
|
| InChIKey |
QYJVCFQEMCWLHS-ZNIXKSQXSA-N
|
|
| Synonyms |
3-epi-merulin A
|
|
| CAS | NA | |
| PubChem CID | 156583041 | |
| 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: | 254.32 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.675 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.715 | MDCK Permeability: | 0.00002190 |
| Pgp-inhibitor: | 0.109 | Pgp-substrate: | 0.36 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.257 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.455 | Plasma Protein Binding (PPB): | 69.17% |
| Volume Distribution (VD): | 1.082 | Fu: | 41.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.886 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.13 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.217 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.808 |
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ADMET: Excretion
| Clearance (CL): | 13.001 | Half-life (T1/2): | 0.633 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.502 |
| Drug-inuced Liver Injury (DILI): | 0.188 | AMES Toxicity: | 0.777 |
| Rat Oral Acute Toxicity: | 0.799 | Maximum Recommended Daily Dose: | 0.614 |
| Skin Sensitization: | 0.659 | Carcinogencity: | 0.968 |
| Eye Corrosion: | 0.743 | Eye Irritation: | 0.904 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC002905 |  |
1.000 | D0H1QY |  |
0.300 | ||
| ENC004717 |  |
0.607 | D0L2LS |  |
0.295 | ||
| ENC002907 |  |
0.585 | D0U3GL |  |
0.279 | ||
| ENC004718 |  |
0.585 | D0Z1XD |  |
0.279 | ||
| ENC003899 |  |
0.417 | D0K0EK |  |
0.271 | ||
| ENC003900 |  |
0.386 | D0KR5B |  |
0.263 | ||
| ENC003902 |  |
0.366 | D04SFH |  |
0.258 | ||
| ENC003901 |  |
0.366 | D06XMU |  |
0.256 | ||
| ENC002262 |  |
0.333 | D04DJN |  |
0.256 | ||
| ENC004664 |  |
0.333 | D06IIB |  |
0.255 | ||