NPs Basic Information
|
Name |
Guignardone K
|
| Molecular Formula | C17H24O6 | |
| IUPAC Name* |
(1R,3S,3aS,5S,7R,9aS)-3,5,7-trihydroxy-7-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,5,6,9,9a-hexahydro-1H-cyclopenta[b]chromen-8-one
|
|
| SMILES |
CC(=C)[C@@H]1C[C@@H]([C@@]2([C@H]1CC3=C(O2)[C@H](C[C@](C3=O)(CO)O)O)C)O
|
|
| InChI |
InChI=1S/C17H24O6/c1-8(2)9-5-13(20)16(3)11(9)4-10-14(23-16)12(19)6-17(22,7-18)15(10)21/h9,11-13,18-20,22H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1
|
|
| InChIKey |
XVCPEZQLCJCIEA-VMEHZNMRSA-N
|
|
| Synonyms |
Guignardone K; CHEMBL3753022; HY-N10300; CS-0373699
|
|
| CAS | NA | |
| PubChem CID | 127035627 | |
| ChEMBL ID | CHEMBL3753022 |
*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: | 324.4 | ALogp: | 0.2 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.55 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.191 | MDCK Permeability: | 0.00001310 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.926 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.884 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.364 | Plasma Protein Binding (PPB): | 48.70% |
| Volume Distribution (VD): | 0.894 | Fu: | 62.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.668 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.121 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.294 |
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ADMET: Excretion
| Clearance (CL): | 6.863 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.291 |
| Drug-inuced Liver Injury (DILI): | 0.583 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.591 | Maximum Recommended Daily Dose: | 0.387 |
| Skin Sensitization: | 0.147 | Carcinogencity: | 0.914 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.078 |
| Respiratory Toxicity: | 0.79 |
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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 | ||
| ENC003344 |  |
0.690 | D04VIS |  |
0.290 | ||
| ENC003340 |  |
0.635 | D03BLF |  |
0.283 | ||
| ENC003594 |  |
0.474 | D0C8HR |  |
0.261 | ||
| ENC003339 |  |
0.422 | D07DVK |  |
0.259 | ||
| ENC003343 |  |
0.422 | D0IT2G |  |
0.259 | ||
| ENC002719 |  |
0.417 | D0CW1P |  |
0.259 | ||
| ENC002721 |  |
0.368 | D0F1EX |  |
0.259 | ||
| ENC003341 |  |
0.354 | D0V9DZ |  |
0.252 | ||
| ENC006127 |  |
0.352 | D08PIQ |  |
0.252 | ||
| ENC006129 |  |
0.352 | D03IKT |  |
0.248 | ||