NPs Basic Information
|
Name |
Talaromarnine A
|
| Molecular Formula | C12H20O5 | |
| IUPAC Name* |
5-methyl-5-(3,4,5-trihydroxy-4-methylcyclohexyl)oxolan-2-one
|
|
| SMILES |
CC1(C2CC(O)C(C)(O)C(O)C2)CCC(=O)O1
|
|
| InChI |
InChI=1S/C12H20O5/c1-11(4-3-10(15)17-11)7-5-8(13)12(2,16)9(14)6-7/h7-9,13-14,16H,3-6H2,1-2H3/t7-,8-,9-,11-,12+/m1/s1
|
|
| InChIKey |
JZCDXZIRBBGJFI-WXRNXJFHSA-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: | 244.29 | ALogp: | 0.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.58 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00083808 |
| Pgp-inhibitor: | 0.025 | Pgp-substrate: | 0.095 |
| Human Intestinal Absorption (HIA): | 0.499 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.714 | Plasma Protein Binding (PPB): | 15.41% |
| Volume Distribution (VD): | 0.962 | Fu: | 81.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.072 |
| CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.526 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.141 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.19 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 6.01 | Half-life (T1/2): | 0.662 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.239 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.609 |
| Skin Sensitization: | 0.083 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.058 |
| Respiratory Toxicity: | 0.064 |
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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 | ||
| ENC005088 |  |
0.466 | D0C7JF |  |
0.289 | ||
| ENC002831 |  |
0.317 | D04VIS |  |
0.284 | ||
| ENC004664 |  |
0.314 | D03BLF |  |
0.277 | ||
| ENC003903 |  |
0.310 | D04DJN |  |
0.268 | ||
| ENC003407 |  |
0.307 | D0L2LS |  |
0.264 | ||
| ENC003594 |  |
0.303 | D0U3GL |  |
0.262 | ||
| ENC004898 |  |
0.301 | D0Z4ZT |  |
0.258 | ||
| ENC003344 |  |
0.300 | D0R7JT |  |
0.255 | ||
| ENC005142 |  |
0.296 | D0H1QY |  |
0.254 | ||
| ENC004224 |  |
0.296 | D06XMU |  |
0.253 | ||