NPs Basic Information
|
Name |
Terrenolide S
|
| Molecular Formula | C21H20O7 | |
| IUPAC Name* |
methyl (2R)-4-ethoxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
|
|
| SMILES |
CCOC1=C([C@](OC1=O)(CC2=CC=C(C=C2)O)C(=O)OC)C3=CC=C(C=C3)O
|
|
| InChI |
InChI=1S/C21H20O7/c1-3-27-18-17(14-6-10-16(23)11-7-14)21(20(25)26-2,28-19(18)24)12-13-4-8-15(22)9-5-13/h4-11,22-23H,3,12H2,1-2H3/t21-/m1/s1
|
|
| InChIKey |
ZKPLXHLJGTUBJR-OAQYLSRUSA-N
|
|
| Synonyms |
Terrenolide S
|
|
| CAS | NA | |
| PubChem CID | 139583703 | |
| 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: | 384.4 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.737 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00002480 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.982 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.146 | Plasma Protein Binding (PPB): | 97.76% |
| Volume Distribution (VD): | 0.431 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.583 |
| CYP2C19-inhibitor: | 0.976 | CYP2C19-substrate: | 0.182 |
| CYP2C9-inhibitor: | 0.938 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.938 | CYP2D6-substrate: | 0.341 |
| CYP3A4-inhibitor: | 0.925 | CYP3A4-substrate: | 0.569 |
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ADMET: Excretion
| Clearance (CL): | 11.036 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.156 | Human Hepatotoxicity (H-HT): | 0.177 |
| Drug-inuced Liver Injury (DILI): | 0.949 | AMES Toxicity: | 0.199 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.081 | Carcinogencity: | 0.197 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.139 |
| Respiratory Toxicity: | 0.009 |
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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 | ||
| ENC002571 |  |
0.786 | D0Y2NE |  |
0.396 | ||
| ENC003410 |  |
0.690 | D00LFB |  |
0.384 | ||
| ENC003113 |  |
0.612 | D09ZQN |  |
0.354 | ||
| ENC003493 |  |
0.589 | D05FGG |  |
0.333 | ||
| ENC003497 |  |
0.589 | D0JY8T |  |
0.324 | ||
| ENC003721 |  |
0.582 | D01XBA |  |
0.321 | ||
| ENC002729 |  |
0.567 | D0Q9ON |  |
0.312 | ||
| ENC000875 |  |
0.567 | D0D5SQ |  |
0.308 | ||
| ENC003498 |  |
0.565 | D06TJJ |  |
0.304 | ||
| ENC005414 |  |
0.561 | D0J7RK |  |
0.296 | ||