NPs Basic Information
|
Name |
1-[(1S,3aR,4R,7S)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
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| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
1-[(1S,3aR,4R,7S)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
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| SMILES |
CC(C)[C@@H]1CC[C@@]([C@H]2C1[C@H](CC2)C(=O)C)(C)O
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| InChI |
InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12+,13+,14?,15+/m0/s1
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| InChIKey |
WLXJHVQYKOJBBN-XUPBQHKHSA-N
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| Synonyms |
Oplopanone; AKOS032948459
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|
| CAS | NA | |
| PubChem CID | 90656885 | |
| 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: | 238.37 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.794 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.379 | MDCK Permeability: | 0.00003190 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.301 |
| 30% Bioavailability (F30%): | 0.329 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.704 | Plasma Protein Binding (PPB): | 93.10% |
| Volume Distribution (VD): | 1.087 | Fu: | 5.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.168 | CYP1A2-substrate: | 0.782 |
| CYP2C19-inhibitor: | 0.063 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.112 | CYP2C9-substrate: | 0.418 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.452 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.522 |
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ADMET: Excretion
| Clearance (CL): | 11.41 | Half-life (T1/2): | 0.685 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.412 |
| Drug-inuced Liver Injury (DILI): | 0.581 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.124 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.452 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.851 | Eye Irritation: | 0.667 |
| Respiratory Toxicity: | 0.611 |
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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 | ||
| ENC003125 |  |
0.571 | D04CSZ |  |
0.321 | ||
| ENC002017 |  |
0.492 | D0B4RU |  |
0.298 | ||
| ENC005930 |  |
0.452 | D00VZZ |  |
0.298 | ||
| ENC005929 |  |
0.452 | D04SFH |  |
0.284 | ||
| ENC005928 |  |
0.452 | D07BSQ |  |
0.282 | ||
| ENC002222 |  |
0.443 | D0F1UL |  |
0.282 | ||
| ENC002553 |  |
0.433 | D03ZTE |  |
0.271 | ||
| ENC004915 |  |
0.418 | D0G3SH |  |
0.271 | ||
| ENC003266 |  |
0.418 | D0M4WA |  |
0.270 | ||
| ENC001140 |  |
0.410 | D0I2SD |  |
0.270 | ||