NPs Basic Information
|
Name |
colletolides A
|
| Molecular Formula | C13H20O4 | |
| IUPAC Name* |
4-hydroxy-5-(5-hydroxy-4-methylhexa-1,3-dienyl)-3,5-dimethyloxolan-2-one
|
|
| SMILES |
CC(=CC=CC1(C)OC(=O)C(C)C1O)C(C)O
|
|
| InChI |
InChI=1S/C13H20O4/c1-8(10(3)14)6-5-7-13(4)11(15)9(2)12(16)17-13/h5-7,9-11,14-15H,1-4H3/b7-5+,8-6+/t9-,10-,11-,13-/m0/s1
|
|
| InChIKey |
SCGCTECADRFXKX-PFFIWBNDSA-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: | 240.3 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.581 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.579 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.433 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.438 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.938 | Plasma Protein Binding (PPB): | 35.29% |
| Volume Distribution (VD): | 0.959 | Fu: | 63.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.163 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.805 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.117 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.102 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 5.236 | Half-life (T1/2): | 0.759 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.396 |
| Drug-inuced Liver Injury (DILI): | 0.058 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.436 | Maximum Recommended Daily Dose: | 0.465 |
| Skin Sensitization: | 0.38 | Carcinogencity: | 0.484 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.025 |
| Respiratory Toxicity: | 0.757 |
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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 | ||
| ENC004901 |  |
0.684 | D0H6VY |  |
0.194 | ||
| ENC001853 |  |
0.302 | D00DKK |  |
0.184 | ||
| ENC002418 |  |
0.288 | D0G3PI |  |
0.184 | ||
| ENC003160 |  |
0.284 | D02DGU |  |
0.184 | ||
| ENC005432 |  |
0.279 | D08QGD |  |
0.184 | ||
| ENC001884 |  |
0.277 | D0K7LU |  |
0.177 | ||
| ENC003273 |  |
0.276 | D0O5FY |  |
0.177 | ||
| ENC002614 |  |
0.276 | D0S7WX |  |
0.174 | ||
| ENC001875 |  |
0.271 | D0P0HT |  |
0.172 | ||
| ENC002004 |  |
0.264 | D0W2EK |  |
0.169 | ||