NPs Basic Information
|
Name |
Dalditone B
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
4-hydroxy-3-(4-hydroxy-3-methylbut-1-ynyl)benzoicacid
|
|
| SMILES |
CC(C#Cc1cc(C(=O)O)ccc1O)CO
|
|
| InChI |
InChI=1S/C12H12O4/c1-8(7-13)2-3-9-6-10(12(15)16)4-5-11(9)14/h4-6,8,13-14H,7H2,1H3,(H,15,16)/t8-/m0/s1
|
|
| InChIKey |
FOTYMFMPAHGALF-QMMMGPOBSA-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: | 220.22 | ALogp: | 1.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.353 | MDCK Permeability: | 0.00000695 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.791 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.119 | Plasma Protein Binding (PPB): | 86.53% |
| Volume Distribution (VD): | 0.289 | Fu: | 8.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.077 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.368 | CYP2C9-substrate: | 0.213 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.122 |
| CYP3A4-inhibitor: | 0.048 | CYP3A4-substrate: | 0.084 |
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ADMET: Excretion
| Clearance (CL): | 6.02 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.653 |
| Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.703 | Carcinogencity: | 0.74 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.827 |
| Respiratory Toxicity: | 0.746 |
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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 | ||
| ENC005851 |  |
0.596 | D0C4YC |  |
0.358 | ||
| ENC000002 |  |
0.500 | D08HVR |  |
0.356 | ||
| ENC000296 |  |
0.471 | D0BA6T |  |
0.344 | ||
| ENC004146 |  |
0.466 | D01WJL |  |
0.333 | ||
| ENC004653 |  |
0.450 | D0P7JZ |  |
0.328 | ||
| ENC004195 |  |
0.446 | D0I3RO |  |
0.323 | ||
| ENC004196 |  |
0.446 | D0V9EN |  |
0.322 | ||
| ENC004194 |  |
0.446 | D0U0OT |  |
0.317 | ||
| ENC005624 |  |
0.433 | D04PHC |  |
0.300 | ||
| ENC004442 |  |
0.433 | D0I8FI |  |
0.297 | ||