NPs Basic Information
|
Name |
Colletobredin D
|
| Molecular Formula | C21H31ClO8 | |
| IUPAC Name* |
(2S,3R,4S,5S,6R)-2-[[(3S)-5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
|
|
| SMILES |
CCCCC[C@H]1CC2=C(CO1)C(=C(C(=C2Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
|
|
| InChI |
InChI=1S/C21H31ClO8/c1-3-4-5-6-11-7-12-13(9-28-11)16(24)10(2)20(15(12)22)30-21-19(27)18(26)17(25)14(8-23)29-21/h11,14,17-19,21,23-27H,3-9H2,1-2H3/t11-,14+,17+,18-,19+,21-/m0/s1
|
|
| InChIKey |
DHTAEMPKNODJAP-KFYOOSJMSA-N
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|
| Synonyms |
Colletobredin D
|
|
| CAS | NA | |
| PubChem CID | 139584660 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 446.9 | ALogp: | 2.5 |
| HBD: | 5 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 129.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 30 | QED Weighted: | 0.403 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.287 | MDCK Permeability: | 0.00000684 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.623 |
| Human Intestinal Absorption (HIA): | 0.067 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.086 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.093 | Plasma Protein Binding (PPB): | 96.67% |
| Volume Distribution (VD): | 1.015 | Fu: | 3.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.787 |
| CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.53 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.222 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 4.712 | Half-life (T1/2): | 0.718 |
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ADMET: Toxicity
| hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.284 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.549 |
| Rat Oral Acute Toxicity: | 0.332 | Maximum Recommended Daily Dose: | 0.222 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.197 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.161 |
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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 | ||
| ENC003628 |  |
0.822 | D06BQU |  |
0.343 | ||
| ENC003582 |  |
0.713 | D0S0NK |  |
0.313 | ||
| ENC003707 |  |
0.677 | D0T5BC |  |
0.309 | ||
| ENC004787 |  |
0.423 | D01TNW |  |
0.301 | ||
| ENC000851 |  |
0.420 | D0H3KI |  |
0.299 | ||
| ENC004773 |  |
0.390 | D06ALD |  |
0.298 | ||
| ENC001625 |  |
0.385 | D0I9HF |  |
0.258 | ||
| ENC001062 |  |
0.368 | D0HR8Z |  |
0.258 | ||
| ENC003068 |  |
0.368 | D07NSU |  |
0.256 | ||
| ENC005772 |  |
0.366 | D0H2RI |  |
0.256 | ||