NPs Basic Information
|
Name |
Colletobredin C
|
| Molecular Formula | C22H34O8 | |
| IUPAC Name* |
(2S,3R,4S,5S,6R)-2-[[(3S)-6-hydroxy-5,7-dimethyl-3-pentyl-3,4-dihydro-1H-isochromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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|
| SMILES |
CCCCC[C@H]1CC2=C(C(=C(C(=C2CO1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O)C
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|
| InChI |
InChI=1S/C22H34O8/c1-4-5-6-7-13-8-14-11(2)17(24)12(3)21(15(14)10-28-13)30-22-20(27)19(26)18(25)16(9-23)29-22/h13,16,18-20,22-27H,4-10H2,1-3H3/t13-,16+,18+,19-,20+,22-/m0/s1
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|
| InChIKey |
XUKJWPXLCBGIPO-AZAWAHRISA-N
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|
| Synonyms |
Colletobredin C
|
|
| CAS | NA | |
| PubChem CID | 139584715 | |
| 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: | 426.5 | ALogp: | 2.2 |
| 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: | 0.417 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.338 | MDCK Permeability: | 0.00000438 |
| Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.977 |
| Human Intestinal Absorption (HIA): | 0.255 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.114 | Plasma Protein Binding (PPB): | 94.70% |
| Volume Distribution (VD): | 0.878 | Fu: | 4.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.661 |
| CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.645 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.181 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 4.43 | Half-life (T1/2): | 0.844 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.354 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.676 |
| Rat Oral Acute Toxicity: | 0.362 | Maximum Recommended Daily Dose: | 0.106 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.206 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.033 |
| Respiratory Toxicity: | 0.06 |
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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 | ||
| ENC003707 |  |
0.830 | D06BQU |  |
0.343 | ||
| ENC003625 |  |
0.822 | D0S0NK |  |
0.313 | ||
| ENC003582 |  |
0.750 | D0T5BC |  |
0.309 | ||
| ENC004787 |  |
0.423 | D0H3KI |  |
0.299 | ||
| ENC000851 |  |
0.420 | D01TNW |  |
0.280 | ||
| ENC004773 |  |
0.390 | D06ALD |  |
0.278 | ||
| ENC001625 |  |
0.385 | D0I9HF |  |
0.258 | ||
| ENC003068 |  |
0.368 | D0HR8Z |  |
0.258 | ||
| ENC001062 |  |
0.368 | D07NSU |  |
0.256 | ||
| ENC004291 |  |
0.366 | D0H2RI |  |
0.256 | ||