NPs Basic Information
|
Name |
(±)-(4S*,5S*)-2,4,5-trihydroxy-3-methoxy-4-methoxycarbonyl-5-methyl-2-cyclopenten-1-one
|
| Molecular Formula | C10H14O6 | |
| IUPAC Name* |
methyl3,5-dihydroxy-2-methoxy-1,5-dimethyl-4-oxocyclopent-2-ene-1-carboxylate
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|
| SMILES |
COC(=O)C1(C)C(OC)=C(O)C(=O)C1(C)O
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|
| InChI |
InChI=1S/C10H14O6/c1-9(8(13)16-4)7(15-3)5(11)6(12)10(9,2)14/h11,14H,1-4H3/t9-,10+/m0/s1
|
|
| InChIKey |
JTDJQRXWTIHNFF-VHSXEESVSA-N
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|
| Synonyms |
NA
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|
| 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: | 230.22 | ALogp: | -0.1 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.117 | MDCK Permeability: | 0.00013389 |
| Pgp-inhibitor: | 0.289 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.043 | 20% Bioavailability (F20%): | 0.121 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.926 | Plasma Protein Binding (PPB): | 19.63% |
| Volume Distribution (VD): | 0.26 | Fu: | 77.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.856 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.04 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.53 |
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ADMET: Excretion
| Clearance (CL): | 3.542 | Half-life (T1/2): | 0.342 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.845 | AMES Toxicity: | 0.558 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.291 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.122 |
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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 | ||
| ENC004962 |  |
0.364 | D06TQZ |  |
0.236 | ||
| ENC004059 |  |
0.333 | D0WY9N |  |
0.208 | ||
| ENC002328 |  |
0.319 | D0H6VY |  |
0.206 | ||
| ENC002329 |  |
0.319 | D0U4VT |  |
0.204 | ||
| ENC004961 |  |
0.303 | D0G6AB |  |
0.200 | ||
| ENC005590 |  |
0.298 | D04GJN |  |
0.200 | ||
| ENC006072 |  |
0.297 | D0A7MY |  |
0.200 | ||
| ENC005591 |  |
0.287 | D0E9KA |  |
0.196 | ||
| ENC004953 |  |
0.280 | D0U0OT |  |
0.194 | ||
| ENC004963 |  |
0.278 | D0C1SF |  |
0.193 | ||