NPs Basic Information
|
Name |
Guignardone X
|
| Molecular Formula | C17H24O6 | |
| IUPAC Name* |
6,12-dihydroxy-7-(2-hydroxypropan-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(C)(O)C1C(O)CC2(C)OC3=C(CC12)C(=O)C1(O)COC3C1
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|
| InChI |
InChI=1S/C17H24O6/c1-15(2,20)12-9-4-8-13(23-16(9,3)5-10(12)18)11-6-17(21,7-22-11)14(8)19/h9-12,18,20-21H,4-7H2,1-3H3/t9-,10+,11-,12-,16+,17+/m0/s1
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|
| InChIKey |
JDWIASKCUHRXLL-MJOGJHMBSA-N
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|
| 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: | 324.37 | ALogp: | 0.3 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 23 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.932 | MDCK Permeability: | 0.00006080 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.145 |
| Human Intestinal Absorption (HIA): | 0.128 | 20% Bioavailability (F20%): | 0.249 |
| 30% Bioavailability (F30%): | 0.041 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.666 | Plasma Protein Binding (PPB): | 36.52% |
| Volume Distribution (VD): | 0.915 | Fu: | 45.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.297 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.783 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.051 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.069 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.641 |
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ADMET: Excretion
| Clearance (CL): | 3.391 | Half-life (T1/2): | 0.21 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.385 |
| Drug-inuced Liver Injury (DILI): | 0.623 | AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.891 | Maximum Recommended Daily Dose: | 0.767 |
| Skin Sensitization: | 0.121 | Carcinogencity: | 0.242 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.034 |
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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 |  |
0.694 | D08PIQ |  |
0.239 | ||
| ENC003340 |  |
0.564 | D07QKN |  |
0.237 | ||
| ENC006126 |  |
0.563 | D0F1EX |  |
0.234 | ||
| ENC002719 |  |
0.558 | D0D1SG |  |
0.231 | ||
| ENC006127 |  |
0.558 | D0KR5B |  |
0.231 | ||
| ENC003657 |  |
0.544 | D0U3GL |  |
0.230 | ||
| ENC003341 |  |
0.489 | D0G6AB |  |
0.228 | ||
| ENC002721 |  |
0.412 | D0V9DZ |  |
0.227 | ||
| ENC003609 |  |
0.407 | D07DVK |  |
0.223 | ||
| ENC002505 |  |
0.395 | D0IT2G |  |
0.223 | ||