NPs Basic Information
|
Name |
epi-guaidiol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
|
|
| SMILES |
C=C(C)C1CCC(C)(O)C2CCC(C)(O)C2C1
|
|
| InChI |
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1
|
|
| InChIKey |
RQHOQQOEZPFYTD-LXFSFDBISA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 238.37 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.465 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.952 | Plasma Protein Binding (PPB): | 58.88% |
| Volume Distribution (VD): | 1.223 | Fu: | 34.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.506 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.907 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.543 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.795 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.458 |
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ADMET: Excretion
| Clearance (CL): | 13.456 | Half-life (T1/2): | 0.252 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.341 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.053 |
| Skin Sensitization: | 0.048 | Carcinogencity: | 0.175 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.137 |
| Respiratory Toxicity: | 0.175 |
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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 | ||
 |
D0I2SD |  |
0.314 | ||||
|
D00VZZ |  |
0.313 | ||||
|
D06AEO |  |
0.303 | ||||
|
D04GJN |  |
0.299 | ||||
|
D0B4RU |  |
0.298 | ||||
|
D0L2LS |  |
0.294 | ||||
|
D0U3GL |  |
0.293 | ||||
|
D0Z1XD |  |
0.293 | ||||
|
D0Q6NZ |  |
0.291 | ||||
|
D07QKN |  |
0.283 | ||||