NPs Basic Information
|
Name |
p-hydroxytruxinic acid
|
| Molecular Formula | C18H16O6 | |
| IUPAC Name* |
3,4-bis(4-hydroxyphenyl)cyclobutane-1,2-dicarboxylicacid
|
|
| SMILES |
O=C(O)C1C(C(=O)O)C(c2ccc(O)cc2)C1c1ccc(O)cc1
|
|
| InChI |
InChI=1S/C18H16O6/c19-11-5-1-9(2-6-11)13-14(10-3-7-12(20)8-4-10)16(18(23)24)15(13)17(21)22/h1-8,13-16,19-20H,(H,21,22)(H,23,24)
|
|
| InChIKey |
TTYYRPWJVRZDEQ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 328.32 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.685 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.876 | MDCK Permeability: | 0.00015273 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.175 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.013 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.019 | Plasma Protein Binding (PPB): | 95.23% |
| Volume Distribution (VD): | 0.303 | Fu: | 11.24% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.052 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.974 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.071 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.743 | Half-life (T1/2): | 0.8 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.493 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.91 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.071 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.062 |
| Respiratory Toxicity: | 0.055 |
——————————————————————————————————————————
*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 | ||
| ENC005412 |  |
0.488 | D09ZQN |  |
0.386 | ||
| ENC005413 |  |
0.456 | D0Y2NE |  |
0.386 | ||
| ENC005414 |  |
0.410 | D00LFB |  |
0.359 | ||
| ENC005600 |  |
0.398 | D03UOT |  |
0.333 | ||
| ENC002602 |  |
0.398 | D0L0SW |  |
0.291 | ||
| ENC000822 |  |
0.375 | D0NF1U |  |
0.286 | ||
| ENC005996 |  |
0.372 | D00KRE |  |
0.286 | ||
| ENC002571 |  |
0.366 | D09LWS |  |
0.280 | ||
| ENC002800 |  |
0.362 | D0Y0JH |  |
0.280 | ||
| ENC002755 |  |
0.343 | D0F6EO |  |
0.279 | ||