NPs Basic Information
|
Name |
Guignardone I
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
(1R,3aR,5S,7S,9aS)-5-hydroxy-1-(2-hydroxypropan-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
|
|
| SMILES |
C[C@@]12CC[C@H]([C@@H]1CC3=C(O2)[C@H](C[C@@H](C3=O)OC)O)C(C)(C)O
|
|
| InChI |
InChI=1S/C17H26O5/c1-16(2,20)10-5-6-17(3)11(10)7-9-14(19)13(21-4)8-12(18)15(9)22-17/h10-13,18,20H,5-8H2,1-4H3/t10-,11+,12+,13+,17-/m1/s1
|
|
| InChIKey |
WRBUZDRDVYGZFV-KEKQHROYSA-N
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|
| Synonyms |
Guignardone I
|
|
| CAS | NA | |
| PubChem CID | 139584165 | |
| ChEMBL ID | NA |
*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: | 310.4 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.817 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.661 | MDCK Permeability: | 0.00002160 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.07 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.621 | Plasma Protein Binding (PPB): | 48.66% |
| Volume Distribution (VD): | 1.452 | Fu: | 52.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.695 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.873 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.08 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.187 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.311 |
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ADMET: Excretion
| Clearance (CL): | 7.766 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.575 |
| Drug-inuced Liver Injury (DILI): | 0.907 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.959 | Maximum Recommended Daily Dose: | 0.073 |
| Skin Sensitization: | 0.257 | Carcinogencity: | 0.216 |
| Eye Corrosion: | 0.868 | Eye Irritation: | 0.523 |
| Respiratory Toxicity: | 0.065 |
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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 | ||
| ENC003339 |  |
0.681 | D05BTM |  |
0.270 | ||
| ENC003343 |  |
0.681 | D07QKN |  |
0.264 | ||
| ENC006128 |  |
0.654 | D0T2PL |  |
0.259 | ||
| ENC002720 |  |
0.545 | D0C7JF |  |
0.247 | ||
| ENC003594 |  |
0.527 | D0N1TP |  |
0.237 | ||
| ENC004621 |  |
0.432 | D0P0HT |  |
0.236 | ||
| ENC006129 |  |
0.407 | D04SFH |  |
0.233 | ||
| ENC004617 |  |
0.405 | D04VIS |  |
0.233 | ||
| ENC003344 |  |
0.405 | D0T6RC |  |
0.232 | ||
| ENC005804 |  |
0.389 | D0L7AS |  |
0.231 | ||