NPs Basic Information
|
Name |
Guignardone M
|
| Molecular Formula | C19H24O6 | |
| IUPAC Name* |
2-[(1S,4R,7R,8S,12R)-12-hydroxy-4-methyl-11-oxo-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-7-yl]prop-2-enyl acetate
|
|
| SMILES |
CC(=O)OCC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)C
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|
| InChI |
InChI=1S/C19H24O6/c1-10(8-23-11(2)20)12-4-5-18(3)14(12)6-13-16(25-18)15-7-19(22,9-24-15)17(13)21/h12,14-15,22H,1,4-9H2,2-3H3/t12-,14-,15-,18+,19+/m0/s1
|
|
| InChIKey |
SNZSZUZAZMJWIW-HODQNMRISA-N
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|
| Synonyms |
Guignardone M; CHEMBL3752570
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|
| CAS | NA | |
| PubChem CID | 127035632 | |
| ChEMBL ID | CHEMBL3752570 |
*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: | 348.4 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 82.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.622 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.909 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.06 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.149 |
| 30% Bioavailability (F30%): | 0.598 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.923 | Plasma Protein Binding (PPB): | 57.84% |
| Volume Distribution (VD): | 0.795 | Fu: | 49.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.131 |
| CYP2C19-inhibitor: | 0.073 | CYP2C19-substrate: | 0.676 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.033 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.084 | CYP3A4-substrate: | 0.547 |
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ADMET: Excretion
| Clearance (CL): | 2.918 | Half-life (T1/2): | 0.273 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.845 |
| Drug-inuced Liver Injury (DILI): | 0.908 | AMES Toxicity: | 0.837 |
| Rat Oral Acute Toxicity: | 0.403 | Maximum Recommended Daily Dose: | 0.766 |
| Skin Sensitization: | 0.242 | Carcinogencity: | 0.76 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC002719 |  |
0.764 | D0X4RS |  |
0.310 | ||
| ENC006127 |  |
0.764 | D02CNR |  |
0.304 | ||
| ENC006126 |  |
0.607 | D02CJX |  |
0.286 | ||
| ENC002720 |  |
0.593 | D09WYX |  |
0.276 | ||
| ENC002721 |  |
0.588 | D06XHC |  |
0.271 | ||
| ENC003340 |  |
0.554 | D08BDT |  |
0.266 | ||
| ENC003657 |  |
0.518 | D0C7JF |  |
0.260 | ||
| ENC003344 |  |
0.506 | D0Q4SD |  |
0.254 | ||
| ENC006129 |  |
0.489 | D01ZOG |  |
0.248 | ||
| ENC003339 |  |
0.432 | D04GJN |  |
0.245 | ||