NPs Basic Information
|
Name |
Guignardone G
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
(1R,3aR,5S,7S,9aS)-5,7-dihydroxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
|
|
| SMILES |
CC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@H](C[C@@H](C3=O)O)O)C
|
|
| InChI |
InChI=1S/C16H22O4/c1-8(2)9-4-5-16(3)11(9)6-10-14(19)12(17)7-13(18)15(10)20-16/h9,11-13,17-18H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16+/m0/s1
|
|
| InChIKey |
XXEZBUQSFPDVPL-BYIGHTSFSA-N
|
|
| Synonyms |
Guignardone G
|
|
| CAS | NA | |
| PubChem CID | 139583629 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 278.34 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.722 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.741 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.114 |
| Human Intestinal Absorption (HIA): | 0.089 | 20% Bioavailability (F20%): | 0.76 |
| 30% Bioavailability (F30%): | 0.004 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.448 | Plasma Protein Binding (PPB): | 56.21% |
| Volume Distribution (VD): | 1.304 | Fu: | 53.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.396 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.783 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.221 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.407 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.302 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 7.769 | Half-life (T1/2): | 0.851 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.297 |
| Drug-inuced Liver Injury (DILI): | 0.58 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.706 | Maximum Recommended Daily Dose: | 0.064 |
| Skin Sensitization: | 0.105 | Carcinogencity: | 0.343 |
| Eye Corrosion: | 0.07 | Eye Irritation: | 0.29 |
| Respiratory Toxicity: | 0.595 |
——————————————————————————————————————————
*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 | ||
| ENC003339 |  |
0.762 | D04VIS |  |
0.271 | ||
| ENC003343 |  |
0.762 | D0C7JF |  |
0.261 | ||
| ENC003344 |  |
0.638 | D0P0HT |  |
0.248 | ||
| ENC002719 |  |
0.556 | D04SFH |  |
0.245 | ||
| ENC002721 |  |
0.534 | D0W2EK |  |
0.244 | ||
| ENC003609 |  |
0.527 | D0Z1FX |  |
0.242 | ||
| ENC006128 |  |
0.518 | D0K0EK |  |
0.242 | ||
| ENC003338 |  |
0.474 | D0T7ZQ |  |
0.240 | ||
| ENC005804 |  |
0.463 | D06AEO |  |
0.238 | ||
| ENC006127 |  |
0.455 | D0V9DZ |  |
0.233 | ||