NPs Basic Information
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Name |
(5aR,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
|
| Molecular Formula | C16H26O2 | |
| IUPAC Name* |
(5aR,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
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|
| SMILES |
C[C@]12CCCC([C@H]1CC=C3[C@@H]2C(OC3)OC)(C)C
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|
| InChI |
InChI=1S/C16H26O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h6,12-14H,5,7-10H2,1-4H3/t12-,13-,14?,16+/m1/s1
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|
| InChIKey |
ZRMYQEWJUHSZKS-UNCXVQOASA-N
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|
| Synonyms |
Methyl isodrimeninol; 442851-27-6
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|
| CAS | NA | |
| PubChem CID | 129316656 | |
| 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: | 250.38 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 18.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.64 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.497 | MDCK Permeability: | 0.00002190 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.979 |
| 30% Bioavailability (F30%): | 0.807 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.167 | Plasma Protein Binding (PPB): | 86.94% |
| Volume Distribution (VD): | 2.017 | Fu: | 21.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.802 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.144 | CYP2C9-substrate: | 0.055 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.422 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 7.73 | Half-life (T1/2): | 0.12 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.085 |
| Drug-inuced Liver Injury (DILI): | 0.134 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.269 |
| Skin Sensitization: | 0.248 | Carcinogencity: | 0.098 |
| Eye Corrosion: | 0.476 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.921 |
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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 | ||
| ENC005966 |  |
0.672 | D0B4RU |  |
0.239 | ||
| ENC001075 |  |
0.565 | D0U3GL |  |
0.233 | ||
| ENC005462 |  |
0.478 | D0S0NK |  |
0.231 | ||
| ENC005967 |  |
0.478 | D0K0EK |  |
0.225 | ||
| ENC000704 |  |
0.455 | D0SC8F |  |
0.222 | ||
| ENC002543 |  |
0.400 | D0Z1XD |  |
0.220 | ||
| ENC001452 |  |
0.394 | D0G6AB |  |
0.217 | ||
| ENC000956 |  |
0.388 | D08QKJ |  |
0.216 | ||
| ENC001070 |  |
0.382 | D0H1QY |  |
0.215 | ||
| ENC004729 |  |
0.380 | D01CKY |  |
0.214 | ||