NPs Basic Information
|
Name |
Guignardone A
|
| Molecular Formula | C17H22O4 | |
| IUPAC Name* |
(1S,4R,7R,8S,12R)-12-hydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
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|
| SMILES |
CC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)C
|
|
| InChI |
InChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1
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|
| InChIKey |
PDDUOBCTLLRRFF-AWKHGQQRSA-N
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|
| Synonyms |
Guignardone A; CHEMBL3752158
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|
| CAS | NA | |
| PubChem CID | 50905842 | |
| ChEMBL ID | CHEMBL3752158 |
*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: | 290.4 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.754 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.794 | MDCK Permeability: | 0.00001520 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.047 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.071 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.447 | Plasma Protein Binding (PPB): | 67.43% |
| Volume Distribution (VD): | 1.635 | Fu: | 30.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.092 | CYP1A2-substrate: | 0.65 |
| CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.818 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.043 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.591 |
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ADMET: Excretion
| Clearance (CL): | 3.872 | Half-life (T1/2): | 0.193 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.791 |
| Drug-inuced Liver Injury (DILI): | 0.817 | AMES Toxicity: | 0.518 |
| Rat Oral Acute Toxicity: | 0.213 | Maximum Recommended Daily Dose: | 0.766 |
| Skin Sensitization: | 0.372 | Carcinogencity: | 0.71 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.137 |
| Respiratory Toxicity: | 0.423 |
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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 | ||
| ENC006127 |  |
0.841 | D0C7JF |  |
0.277 | ||
| ENC003341 |  |
0.764 | D0U3GL |  |
0.253 | ||
| ENC002721 |  |
0.758 | D04GJN |  |
0.248 | ||
| ENC003340 |  |
0.686 | D0Q4SD |  |
0.246 | ||
| ENC002720 |  |
0.686 | D0W3OS |  |
0.245 | ||
| ENC006126 |  |
0.671 | D0A2AJ |  |
0.241 | ||
| ENC003344 |  |
0.625 | D06AEO |  |
0.240 | ||
| ENC003657 |  |
0.595 | D0D2VS |  |
0.240 | ||
| ENC006129 |  |
0.558 | D04SFH |  |
0.235 | ||
| ENC003594 |  |
0.556 | D0I2SD |  |
0.235 | ||