NPs Basic Information
|
Name |
Merulin D
|
| Molecular Formula | C15H24O5 | |
| IUPAC Name* |
(1S,6S,9S,10S)-10-hydroxy-10-(hydroxymethyl)-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one
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|
| SMILES |
C[C@@]12C(=O)CCC([C@@]13CC[C@@]([C@H](C3)OO2)(CO)O)(C)C
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|
| 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-ATGSNQNLSA-N
|
|
| Synonyms |
Merulin D; CHEBI:69050; Q27137391
|
|
| CAS | NA | |
| PubChem CID | 70698134 | |
| ChEMBL ID | CHEMBL2018292 |
*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: | 284.35 | ALogp: | 0.8 |
| 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: | -4.973 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.153 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 0.129 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.702 | Plasma Protein Binding (PPB): | 66.89% |
| Volume Distribution (VD): | 0.736 | Fu: | 40.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.962 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.817 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.051 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.194 | CYP3A4-substrate: | 0.8 |
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ADMET: Excretion
| Clearance (CL): | 8.869 | Half-life (T1/2): | 0.568 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.654 |
| Drug-inuced Liver Injury (DILI): | 0.161 | AMES Toxicity: | 0.917 |
| Rat Oral Acute Toxicity: | 0.575 | Maximum Recommended Daily Dose: | 0.368 |
| Skin Sensitization: | 0.57 | Carcinogencity: | 0.979 |
| Eye Corrosion: | 0.447 | Eye Irritation: | 0.831 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC004718 |  |
1.000 | D0L2LS |  |
0.280 | ||
| ENC004436 |  |
0.585 | D0Y2YP |  |
0.266 | ||
| ENC002905 |  |
0.585 | D0Z1XD |  |
0.264 | ||
| ENC003899 |  |
0.551 | D0H1QY |  |
0.258 | ||
| ENC004216 |  |
0.408 | D0R7JT |  |
0.257 | ||
| ENC002917 |  |
0.392 | D0KR5B |  |
0.250 | ||
| ENC004215 |  |
0.378 | D0U3GL |  |
0.250 | ||
| ENC003900 |  |
0.378 | D02JNM |  |
0.248 | ||
| ENC003912 |  |
0.360 | D06IIB |  |
0.243 | ||
| ENC003898 |  |
0.354 | D0D1SG |  |
0.238 | ||