NPs Basic Information
|
Name |
2α-hydroxyisodrimeninol
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,8-diol
|
|
| SMILES |
CC1(C)CC(O)CC2(C)C3C(=CCC12)COC3O
|
|
| InChI |
InChI=1S/C15H24O3/c1-14(2)6-10(16)7-15(3)11(14)5-4-9-8-18-13(17)12(9)15/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1
|
|
| InChIKey |
QRUGBSMYYIGCNB-WHPHWUKISA-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: | 252.35 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.652 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.578 | MDCK Permeability: | 0.00003050 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.029 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.875 |
| 30% Bioavailability (F30%): | 0.096 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.891 | Plasma Protein Binding (PPB): | 62.46% |
| Volume Distribution (VD): | 1.825 | Fu: | 49.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.362 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.763 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.275 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.137 |
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ADMET: Excretion
| Clearance (CL): | 9.866 | Half-life (T1/2): | 0.273 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.839 |
| Skin Sensitization: | 0.076 | Carcinogencity: | 0.876 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.807 |
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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 | ||
| ENC005967 |  |
0.661 | D0B4RU |  |
0.256 | ||
| ENC005966 |  |
0.485 | D0G6AB |  |
0.247 | ||
| ENC005460 |  |
0.485 | D0K0EK |  |
0.241 | ||
| ENC003350 |  |
0.478 | D04VIS |  |
0.232 | ||
| ENC005459 |  |
0.449 | D0L2LS |  |
0.226 | ||
| ENC005461 |  |
0.400 | D0U3GL |  |
0.222 | ||
| ENC001075 |  |
0.391 | D0CZ1Q |  |
0.220 | ||
| ENC005748 |  |
0.390 | D04SFH |  |
0.219 | ||
| ENC005749 |  |
0.381 | D06XMU |  |
0.213 | ||
| ENC002919 |  |
0.352 | D02JNM |  |
0.213 | ||