NPs Basic Information
|
Name |
sydowianumol A
|
| Molecular Formula | C16H20O3 | |
| IUPAC Name* |
2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde
|
|
| SMILES |
CCCCCC=CC=Cc1ccc(O)c(O)c1C=O
|
|
| InChI |
InChI=1S/C16H20O3/c1-2-3-4-5-6-7-8-9-13-10-11-15(18)16(19)14(13)12-17/h6-12,18-19H,2-5H2,1H3/b7-6+,9-8+
|
|
| InChIKey |
RFEBXOACIADDAU-BLHCBFLLSA-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: | 260.33 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.324 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.807 | MDCK Permeability: | 0.00002620 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.133 |
| 30% Bioavailability (F30%): | 0.283 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.416 | Plasma Protein Binding (PPB): | 98.26% |
| Volume Distribution (VD): | 2.515 | Fu: | 1.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.661 |
| CYP2C19-inhibitor: | 0.493 | CYP2C19-substrate: | 0.223 |
| CYP2C9-inhibitor: | 0.53 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.618 | CYP2D6-substrate: | 0.895 |
| CYP3A4-inhibitor: | 0.297 | CYP3A4-substrate: | 0.156 |
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ADMET: Excretion
| Clearance (CL): | 4.952 | Half-life (T1/2): | 0.745 |
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ADMET: Toxicity
| hERG Blockers: | 0.099 | Human Hepatotoxicity (H-HT): | 0.332 |
| Drug-inuced Liver Injury (DILI): | 0.109 | AMES Toxicity: | 0.689 |
| Rat Oral Acute Toxicity: | 0.856 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.702 |
| Eye Corrosion: | 0.658 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.879 |
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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 | ||
| ENC005508 |  |
0.733 | D03LGG |  |
0.281 | ||
| ENC004380 |  |
0.537 | D0U5CE |  |
0.281 | ||
| ENC002292 |  |
0.468 | D0UE9X |  |
0.250 | ||
| ENC002728 |  |
0.449 | D0V9EN |  |
0.239 | ||
| ENC001808 |  |
0.448 | D0O1TC |  |
0.234 | ||
| ENC001600 |  |
0.448 | D0O1UZ |  |
0.234 | ||
| ENC004381 |  |
0.441 | D0O2YE |  |
0.234 | ||
| ENC003578 |  |
0.429 | D0OR6A |  |
0.229 | ||
| ENC005422 |  |
0.425 | D0YF3X |  |
0.228 | ||
| ENC004248 |  |
0.412 | D0Y6KO |  |
0.222 | ||