NPs Basic Information
|
Name |
Terrelactone A
|
| Molecular Formula | C26H28O8 | |
| IUPAC Name* |
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-methoxyphenyl)-5-oxofuran-2-carboxylate
|
|
| SMILES |
CC(=CCC1=C(C(=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)OC)C(=O)OC)OC)O)C
|
|
| InChI |
InChI=1S/C26H28O8/c1-15(2)6-7-18-12-16(13-20(32-4)22(18)27)14-26(25(30)33-5)21(23(28)24(29)34-26)17-8-10-19(31-3)11-9-17/h6,8-13,27-28H,7,14H2,1-5H3/t26-/m1/s1
|
|
| InChIKey |
OUVRGNVUVNCMKG-AREMUKBSSA-N
|
|
| Synonyms |
Terrelactone A
|
|
| CAS | NA | |
| PubChem CID | 139587983 | |
| ChEMBL ID | NA |
*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: | 468.5 | ALogp: | 4.7 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 34 | QED Weighted: | 0.429 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.798 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.046 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 92.94% |
| Volume Distribution (VD): | 0.459 | Fu: | 6.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.128 | CYP1A2-substrate: | 0.898 |
| CYP2C19-inhibitor: | 0.917 | CYP2C19-substrate: | 0.741 |
| CYP2C9-inhibitor: | 0.944 | CYP2C9-substrate: | 0.9 |
| CYP2D6-inhibitor: | 0.448 | CYP2D6-substrate: | 0.853 |
| CYP3A4-inhibitor: | 0.948 | CYP3A4-substrate: | 0.651 |
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ADMET: Excretion
| Clearance (CL): | 12.288 | Half-life (T1/2): | 0.237 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.794 |
| Drug-inuced Liver Injury (DILI): | 0.642 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.306 | Maximum Recommended Daily Dose: | 0.55 |
| Skin Sensitization: | 0.17 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC000875 |  |
0.648 | D06GCK |  |
0.339 | ||
| ENC002729 |  |
0.648 | D0Q0PR |  |
0.333 | ||
| ENC003113 |  |
0.631 | D0A8FB |  |
0.326 | ||
| ENC003410 |  |
0.586 | D0VU8Q |  |
0.304 | ||
| ENC002376 |  |
0.500 | D04UTT |  |
0.295 | ||
| ENC002552 |  |
0.500 | D06BLQ |  |
0.285 | ||
| ENC002711 |  |
0.492 | D05CKR |  |
0.282 | ||
| ENC002705 |  |
0.492 | D09DHY |  |
0.281 | ||
| ENC003721 |  |
0.491 | D0NJ3V |  |
0.281 | ||
| ENC003497 |  |
0.480 | D01SAT |  |
0.271 | ||