NPs Basic Information
|
Name |
Guignardone U
|
| Molecular Formula | C22H32O5 | |
| IUPAC Name* |
12-hydroxy-7-(6-hydroxy-6-methylhept-2-en-2-yl)-4-methyl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
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|
| SMILES |
CC(=CCCC(C)(C)O)C1CCC2(C)OC3=C(CC12)C(=O)C1(O)COC3C1
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|
| InChI |
InChI=1S/C22H32O5/c1-13(6-5-8-20(2,3)24)14-7-9-21(4)16(14)10-15-18(27-21)17-11-22(25,12-26-17)19(15)23/h6,14,16-17,24-25H,5,7-12H2,1-4H3/b13-6-/t14-,16-,17-,21+,22+/m0/s1
|
|
| InChIKey |
FKYHIIMHTRADSQ-GFCBVJHSSA-N
|
|
| Synonyms |
NA
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|
| 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: | 376.49 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.78 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.04 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.546 | Plasma Protein Binding (PPB): | 89.67% |
| Volume Distribution (VD): | 1.841 | Fu: | 8.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.495 |
| CYP2C19-inhibitor: | 0.101 | CYP2C19-substrate: | 0.809 |
| CYP2C9-inhibitor: | 0.139 | CYP2C9-substrate: | 0.051 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.102 |
| CYP3A4-inhibitor: | 0.177 | CYP3A4-substrate: | 0.712 |
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ADMET: Excretion
| Clearance (CL): | 10.8 | Half-life (T1/2): | 0.078 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.82 |
| Drug-inuced Liver Injury (DILI): | 0.448 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.939 | Maximum Recommended Daily Dose: | 0.783 |
| Skin Sensitization: | 0.097 | Carcinogencity: | 0.703 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.091 |
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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 | ||
| ENC002720 |  |
0.675 | D02VPX |  |
0.262 | ||
| ENC006127 |  |
0.671 | D05BTM |  |
0.258 | ||
| ENC002719 |  |
0.671 | D0T2PL |  |
0.258 | ||
| ENC003341 |  |
0.607 | D0C7JF |  |
0.236 | ||
| ENC006129 |  |
0.563 | D04GJN |  |
0.235 | ||
| ENC003657 |  |
0.523 | D0L7AS |  |
0.233 | ||
| ENC002721 |  |
0.517 | D02ZGI |  |
0.228 | ||
| ENC003340 |  |
0.506 | D0Q6NZ |  |
0.228 | ||
| ENC006128 |  |
0.475 | D0U3GL |  |
0.227 | ||
| ENC003344 |  |
0.462 | D0P0HT |  |
0.227 | ||