NPs Basic Information
|
Name |
Dalditone A
|
| Molecular Formula | C12H10O4 | |
| IUPAC Name* |
4-hydroxy-4-methyl-2-oxabicyclo[5.4.0]undeca-1(7),8,10-trien-5-yne-9-carboxylicacid
|
|
| SMILES |
CC1(O)C#Cc2cc(C(=O)O)ccc2OC1
|
|
| InChI |
InChI=1S/C12H10O4/c1-12(15)5-4-8-6-9(11(13)14)2-3-10(8)16-7-12/h2-3,6,15H,7H2,1H3,(H,13,14)
|
|
| InChIKey |
LPKJUCUNYUORCE-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: |
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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: | 218.21 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.697 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.284 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.086 |
| 30% Bioavailability (F30%): | 0.633 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.105 | Plasma Protein Binding (PPB): | 82.83% |
| Volume Distribution (VD): | 0.322 | Fu: | 10.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.063 | CYP1A2-substrate: | 0.385 |
| CYP2C19-inhibitor: | 0.069 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.215 | CYP2C9-substrate: | 0.171 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.137 |
| CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 5.588 | Half-life (T1/2): | 0.827 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.887 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.198 | Carcinogencity: | 0.573 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.542 |
| Respiratory Toxicity: | 0.124 |
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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 | ||
| ENC001626 |  |
0.417 | D0C4YC |  |
0.281 | ||
| ENC003153 |  |
0.403 | D01WJL |  |
0.281 | ||
| ENC005619 |  |
0.388 | D07HBX |  |
0.246 | ||
| ENC004350 |  |
0.387 | D0N0RU |  |
0.239 | ||
| ENC004187 |  |
0.385 | D0BA6T |  |
0.239 | ||
| ENC004186 |  |
0.385 | D0V9EN |  |
0.234 | ||
| ENC003405 |  |
0.385 | D06NVJ |  |
0.232 | ||
| ENC000296 |  |
0.382 | D0P7JZ |  |
0.229 | ||
| ENC000002 |  |
0.377 | D08HVR |  |
0.227 | ||
| ENC005626 |  |
0.361 | D0I3RO |  |
0.221 | ||