NPs Basic Information
|
Name |
11-dehydro-3 α -hydroxyisodrimeninol
|
| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
7-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-3H-benzo[g][2]benzofuran-1-one
|
|
| SMILES |
CC1(C)C(O)CCC2(C)C3C(=O)OCC3=CCC12
|
|
| InChI |
InChI=1S/C15H22O3/c1-14(2)10-5-4-9-8-18-13(17)12(9)15(10,3)7-6-11(14)16/h4,10-12,16H,5-8H2,1-3H3/t10-,11+,12+,15-/m0/s1
|
|
| InChIKey |
NJSPHEDJXIESQY-YFCNSXCBSA-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: | 250.34 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.686 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.105 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.487 | Plasma Protein Binding (PPB): | 93.15% |
| Volume Distribution (VD): | 1.942 | Fu: | 9.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.083 | CYP1A2-substrate: | 0.141 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.376 |
| CYP2C9-inhibitor: | 0.285 | CYP2C9-substrate: | 0.809 |
| CYP2D6-inhibitor: | 0.035 | CYP2D6-substrate: | 0.709 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 15.773 | Half-life (T1/2): | 0.344 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.115 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.764 | Maximum Recommended Daily Dose: | 0.856 |
| Skin Sensitization: | 0.448 | Carcinogencity: | 0.159 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.319 |
| Respiratory Toxicity: | 0.951 |
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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 | ||
| ENC001075 |  |
0.655 | D0G6AB |  |
0.337 | ||
| ENC005967 |  |
0.607 | D04VIS |  |
0.315 | ||
| ENC005966 |  |
0.578 | D06XMU |  |
0.301 | ||
| ENC002407 |  |
0.463 | D0K0EK |  |
0.286 | ||
| ENC005462 |  |
0.400 | D0B4RU |  |
0.284 | ||
| ENC002941 |  |
0.391 | D0L2LS |  |
0.281 | ||
| ENC002748 |  |
0.385 | D0U3GL |  |
0.279 | ||
| ENC003350 |  |
0.375 | D0H1QY |  |
0.279 | ||
| ENC002493 |  |
0.360 | D00YWP |  |
0.277 | ||
| ENC002172 |  |
0.353 | D04DJN |  |
0.271 | ||