NPs Basic Information
|
Name |
Guignardone H
|
| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
(1R,3aR,5S,7S,9aS)-5-hydroxy-7-methoxy-3a-methyl-1-prop-1-en-2-yl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[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@@H](C3=O)OC)O)C
|
|
| InChI |
InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)14(20-4)8-13(18)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14-,17+/m0/s1
|
|
| InChIKey |
HIYHCUOXLSUVIZ-OKDJTYDRSA-N
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|
| Synonyms |
Guignardone H; CHEMBL3753840
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|
| CAS | NA | |
| PubChem CID | 127037597 | |
| ChEMBL ID | CHEMBL3753840 |
*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: | 292.4 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.794 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.635 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.653 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.703 | Plasma Protein Binding (PPB): | 55.69% |
| Volume Distribution (VD): | 1.744 | Fu: | 52.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.833 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.895 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.078 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.506 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.362 |
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ADMET: Excretion
| Clearance (CL): | 10.112 | Half-life (T1/2): | 0.78 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.734 |
| Drug-inuced Liver Injury (DILI): | 0.902 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.946 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.253 | Carcinogencity: | 0.25 |
| Eye Corrosion: | 0.926 | Eye Irritation: | 0.668 |
| Respiratory Toxicity: | 0.578 |
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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 |  |
1.000 | D0C7JF |  |
0.253 | ||
| ENC003594 |  |
0.762 | D04SFH |  |
0.250 | ||
| ENC003609 |  |
0.681 | D0Q4SD |  |
0.248 | ||
| ENC006128 |  |
0.650 | D0T7ZQ |  |
0.245 | ||
| ENC003344 |  |
0.589 | D06AEO |  |
0.243 | ||
| ENC002719 |  |
0.533 | D0P0HT |  |
0.240 | ||
| ENC002721 |  |
0.513 | D0I2SD |  |
0.238 | ||
| ENC005804 |  |
0.464 | D04VIS |  |
0.238 | ||
| ENC006127 |  |
0.438 | D0T6RC |  |
0.237 | ||
| ENC003341 |  |
0.432 | D0B4RU |  |
0.235 | ||