NPs Basic Information
|
Name |
Stemphol D
|
| Molecular Formula | C21H34O6 | |
| IUPAC Name* |
(2S,3R,4R,5R,6S)-2-(3-butyl-2,4-dihydroxy-6-pentylphenyl)-6-methyloxane-3,4,5-triol
|
|
| SMILES |
CCCCCC1=CC(=C(C(=C1[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)CCCC)O
|
|
| InChI |
InChI=1S/C21H34O6/c1-4-6-8-9-13-11-15(22)14(10-7-5-2)18(24)16(13)21-20(26)19(25)17(23)12(3)27-21/h11-12,17,19-26H,4-10H2,1-3H3/t12-,17-,19+,20+,21-/m0/s1
|
|
| InChIKey |
BXDSSSHSCHNSBQ-GCHCVLMDSA-N
|
|
| Synonyms |
Stemphol D
|
|
| CAS | NA | |
| PubChem CID | 139589438 | |
| 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: | 382.5 | ALogp: | 3.6 |
| HBD: | 5 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.44 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.353 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.123 | Pgp-substrate: | 0.986 |
| Human Intestinal Absorption (HIA): | 0.652 | 20% Bioavailability (F20%): | 0.726 |
| 30% Bioavailability (F30%): | 0.875 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 97.17% |
| Volume Distribution (VD): | 1.38 | Fu: | 2.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.249 | CYP1A2-substrate: | 0.731 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.72 |
| CYP2C9-inhibitor: | 0.215 | CYP2C9-substrate: | 0.969 |
| CYP2D6-inhibitor: | 0.281 | CYP2D6-substrate: | 0.34 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.025 |
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ADMET: Excretion
| Clearance (CL): | 4.846 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.132 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.662 |
| Rat Oral Acute Toxicity: | 0.231 | Maximum Recommended Daily Dose: | 0.133 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.276 |
| Respiratory Toxicity: | 0.825 |
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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 | ||
 |
D00HCQ |  |
0.294 | ||||
|
D0O1UZ |  |
0.283 | ||||
|
D01TNW |  |
0.280 | ||||
|
D0P1FO |  |
0.269 | ||||
|
D0L7AS |  |
0.246 | ||||
|
D06BQU |  |
0.243 | ||||
|
D0HR8Z |  |
0.242 | ||||
|
D08DFX |  |
0.240 | ||||
|
D0H3KI |  |
0.238 | ||||
|
D0I9HF |  |
0.232 | ||||