NPs Basic Information
|
Name |
7-epi-merulin B
|
| Molecular Formula | C15H24O5 | |
| IUPAC Name* |
10-hydroxy-10-(hydroxymethyl)-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one
|
|
| SMILES |
CC1(C)CCC(=O)C2(C)OOC3CC12CCC3(O)CO
|
|
| InChI |
InChI=1S/C15H24O5/c1-12(2)5-4-10(17)13(3)15(12)7-6-14(18,9-16)11(8-15)19-20-13/h11,16,18H,4-9H2,1-3H3/t11?,13-,14?,15?/m0/s1
|
|
| InChIKey |
HYSZRAXVRXDIDT-MUJDFKBOSA-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: | 284.35 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.847 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.045 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.962 | Plasma Protein Binding (PPB): | 70.07% |
| Volume Distribution (VD): | 1.172 | Fu: | 43.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.865 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.129 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.552 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.651 |
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ADMET: Excretion
| Clearance (CL): | 7.489 | Half-life (T1/2): | 0.741 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.064 | AMES Toxicity: | 0.837 |
| Rat Oral Acute Toxicity: | 0.662 | Maximum Recommended Daily Dose: | 0.108 |
| Skin Sensitization: | 0.053 | Carcinogencity: | 0.933 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.245 |
| Respiratory Toxicity: | 0.759 |
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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 | ||
| ENC002014 |  |
1.000 | D0L2LS |  |
0.280 | ||
| ENC004716 |  |
1.000 | D0Y2YP |  |
0.266 | ||
| ENC000054 |  |
0.634 | D0Z1XD |  |
0.264 | ||
| ENC000004 |  |
0.628 | D0H1QY |  |
0.258 | ||
| ENC000218 |  |
0.523 | D0R7JT |  |
0.257 | ||
| ENC005854 |  |
0.523 | D0KR5B |  |
0.250 | ||
| ENC000779 |  |
0.521 | D0U3GL |  |
0.250 | ||
| ENC000208 |  |
0.489 | D02JNM |  |
0.248 | ||
| ENC000717 |  |
0.481 | D06IIB |  |
0.243 | ||
| ENC002915 |  |
0.473 | D0D1SG |  |
0.238 | ||