NPs Basic Information
|
Name |
Guignardone J
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
(1R,3aR,5S,7R,9aS)-5,7-dihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one
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| SMILES |
CC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@H](C[C@](C3=O)(CO)O)O)C
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| InChI |
InChI=1S/C17H24O5/c1-9(2)10-4-5-16(3)12(10)6-11-14(22-16)13(19)7-17(21,8-18)15(11)20/h10,12-13,18-19,21H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1
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| InChIKey |
NDRMXJQIHGDADJ-AWKHGQQRSA-N
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| Synonyms |
Guignardone J; CHEMBL3752333; HY-N10299; CS-0373695
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|
| CAS | NA | |
| PubChem CID | 127037621 | |
| ChEMBL ID | CHEMBL3752333 |
*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: | 308.4 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.673 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.838 | MDCK Permeability: | 0.00000933 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.137 |
| Human Intestinal Absorption (HIA): | 0.192 | 20% Bioavailability (F20%): | 0.897 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.703 | Plasma Protein Binding (PPB): | 55.14% |
| Volume Distribution (VD): | 1.075 | Fu: | 52.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.739 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.813 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.352 |
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ADMET: Excretion
| Clearance (CL): | 7.255 | Half-life (T1/2): | 0.68 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.37 |
| Drug-inuced Liver Injury (DILI): | 0.833 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.885 | Maximum Recommended Daily Dose: | 0.35 |
| Skin Sensitization: | 0.069 | Carcinogencity: | 0.731 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.335 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC003338 |  |
0.690 | D04VIS |  |
0.296 | ||
| ENC003594 |  |
0.638 | D0KR5B |  |
0.275 | ||
| ENC002719 |  |
0.625 | D0D1SG |  |
0.275 | ||
| ENC003339 |  |
0.589 | D0R7JT |  |
0.269 | ||
| ENC003343 |  |
0.589 | D08PIQ |  |
0.269 | ||
| ENC002721 |  |
0.539 | D0V9DZ |  |
0.269 | ||
| ENC006127 |  |
0.519 | D0C7JF |  |
0.260 | ||
| ENC003341 |  |
0.506 | D03BLF |  |
0.252 | ||
| ENC003340 |  |
0.469 | D07DVK |  |
0.252 | ||
| ENC006126 |  |
0.462 | D0CW1P |  |
0.252 | ||