NPs Basic Information
|
Name |
(3R,4aR,5S,6R)-6-hydroxyl-5-methylramulosin
|
| Molecular Formula | C10H20O3 | |
| IUPAC Name* |
1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol
|
|
| SMILES |
CC(C)C1CCC(C)(O)C(O)C1O
|
|
| InChI |
InChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3/t7-,8+,9-,10+/m1/s1
|
|
| InChIKey |
NVGQNYUHEDOFOJ-RGOKHQFPSA-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: | 188.27 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.573 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.524 | MDCK Permeability: | 0.00006960 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 51.88% |
| Volume Distribution (VD): | 0.989 | Fu: | 47.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.178 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.601 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.224 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.222 |
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ADMET: Excretion
| Clearance (CL): | 9.471 | Half-life (T1/2): | 0.496 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.049 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.043 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.073 |
| Respiratory Toxicity: | 0.024 |
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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 | ||
 |
D04CSZ |  |
0.378 | ||||
|
D07QKN |  |
0.250 | ||||
|
D04ZTY |  |
0.212 | ||||
|
D0Z1FX |  |
0.211 | ||||
|
D0N1TP |  |
0.211 | ||||
|
D08SVH |  |
0.211 | ||||
|
D0M4WA |  |
0.211 | ||||
|
D0G3SH |  |
0.209 | ||||
|
D03ZTE |  |
0.209 | ||||
|
D0L9UU |  |
0.208 | ||||