NPs Basic Information
|
Name |
(6R)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylheptane-2,3,6-triol
|
| Molecular Formula | C15H30O4 | |
| IUPAC Name* |
(6R)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylheptane-2,3,6-triol
|
|
| SMILES |
C[C@H]1[C@@H](CC[C@@]1(C)O)[C@@](C)(CCC(C(C)(C)O)O)O
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|
| InChI |
InChI=1S/C15H30O4/c1-10-11(6-8-14(10,4)18)15(5,19)9-7-12(16)13(2,3)17/h10-12,16-19H,6-9H2,1-5H3/t10-,11+,12?,14+,15+/m0/s1
|
|
| InChIKey |
SRVFQFPFJNHMEK-IVGFHQPOSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 139591330 | |
| 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: | 274.4 | ALogp: | 0.9 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.618 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.471 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.119 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.927 | Plasma Protein Binding (PPB): | 46.24% |
| Volume Distribution (VD): | 0.848 | Fu: | 31.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.13 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.808 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.431 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.207 |
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ADMET: Excretion
| Clearance (CL): | 4.532 | Half-life (T1/2): | 0.645 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.056 |
| Drug-inuced Liver Injury (DILI): | 0.051 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.052 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.036 | Eye Irritation: | 0.884 |
| Respiratory Toxicity: | 0.008 |
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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 | ||
 |
D02ZGI |  |
0.275 | ||||
|
D07QKN |  |
0.270 | ||||
|
D0T2PL |  |
0.226 | ||||
|
D02VPX |  |
0.219 | ||||
|
D05BTM |  |
0.215 | ||||
|
D0N1TP |  |
0.204 | ||||
|
D05SHK |  |
0.200 | ||||
|
D0D9NY |  |
0.194 | ||||
|
D02LTL |  |
0.187 | ||||
|
D0L7AS |  |
0.184 | ||||