NPs Basic Information
|
Name |
Talaromarnine B
|
| Molecular Formula | C17H24O7 | |
| IUPAC Name* |
2,3,4,5-tetrahydroxypentyl4-(3-methylbut-2-enoxy)benzoate
|
|
| SMILES |
CC(C)=CCOc1ccc(C(=O)OCC(O)C(O)C(O)CO)cc1
|
|
| InChI |
InChI=1S/C17H24O7/c1-11(2)7-8-23-13-5-3-12(4-6-13)17(22)24-10-15(20)16(21)14(19)9-18/h3-7,14-16,18-21H,8-10H2,1-2H3/t14-,15-,16-/m1/s1
|
|
| InChIKey |
JGWULIQCCSGLHO-BZUAXINKSA-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: | 340.37 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.385 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.14 | MDCK Permeability: | 0.00052789 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.497 |
| Human Intestinal Absorption (HIA): | 0.876 | 20% Bioavailability (F20%): | 0.067 |
| 30% Bioavailability (F30%): | 0.907 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.736 | Plasma Protein Binding (PPB): | 77.00% |
| Volume Distribution (VD): | 0.7 | Fu: | 23.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.126 | CYP1A2-substrate: | 0.035 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.131 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.722 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.282 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.097 |
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ADMET: Excretion
| Clearance (CL): | 9.861 | Half-life (T1/2): | 0.688 |
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ADMET: Toxicity
| hERG Blockers: | 0.075 | Human Hepatotoxicity (H-HT): | 0.232 |
| Drug-inuced Liver Injury (DILI): | 0.401 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.152 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC005262 |  |
0.500 | D0KD1U |  |
0.330 | ||
| ENC005266 |  |
0.473 | D01UXC |  |
0.330 | ||
| ENC005265 |  |
0.473 | D0VB0U |  |
0.329 | ||
| ENC000785 |  |
0.425 | D03XTC |  |
0.323 | ||
| ENC005264 |  |
0.423 | D06BLQ |  |
0.308 | ||
| ENC005220 |  |
0.419 | D0Q8ZX |  |
0.307 | ||
| ENC005827 |  |
0.418 | D05PHH |  |
0.303 | ||
| ENC005828 |  |
0.418 | D0TZ1G |  |
0.302 | ||
| ENC003949 |  |
0.416 | D0I2MK |  |
0.297 | ||
| ENC005261 |  |
0.412 | D06HZY |  |
0.284 | ||