NPs Basic Information
|
Name |
Cascarilladiene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
3,3a,6-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroindene
|
|
| SMILES |
CC1CC(C2=CC(=CCC12C)C)C(C)C
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|
| InChI |
InChI=1S/C15H24/c1-10(2)13-9-12(4)15(5)7-6-11(3)8-14(13)15/h6,8,10,12-13H,7,9H2,1-5H3
|
|
| InChIKey |
IVBZYUKCNLJUDA-UHFFFAOYSA-N
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|
| Synonyms |
Cascarilladiene; 59742-39-1; DTXSID501316908; 1H-Indene, 2,3,3a,4-tetrahydro-3,3a,6-trimethyl-1-(1-methylethyl)-; 1-Isopropyl-3,3a,6-trimethyl-2,3,3a,4-tetrahydro-1H-indene #; 3,3a,6-trimethyl-1-(propan-2-yl)-2,3,3a,4-tetrahydro-1H-indene
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|
| CAS | 59742-39-1 | |
| PubChem CID | 570507 | |
| 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: | 204.35 | ALogp: | 4.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.56 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.525 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.515 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.879 |
| 30% Bioavailability (F30%): | 0.896 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.513 | Plasma Protein Binding (PPB): | 95.07% |
| Volume Distribution (VD): | 2.572 | Fu: | 6.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.162 | CYP1A2-substrate: | 0.61 |
| CYP2C19-inhibitor: | 0.272 | CYP2C19-substrate: | 0.956 |
| CYP2C9-inhibitor: | 0.349 | CYP2C9-substrate: | 0.4 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.492 |
| CYP3A4-inhibitor: | 0.631 | CYP3A4-substrate: | 0.741 |
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ADMET: Excretion
| Clearance (CL): | 15.301 | Half-life (T1/2): | 0.201 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.462 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.046 | Maximum Recommended Daily Dose: | 0.488 |
| Skin Sensitization: | 0.766 | Carcinogencity: | 0.249 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.466 |
| Respiratory Toxicity: | 0.775 |
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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 | ||
| ENC001824 |  |
0.397 | D04CSZ |  |
0.232 | ||
| ENC005117 |  |
0.328 | D0K7LU |  |
0.203 | ||
| ENC004826 |  |
0.328 | D0D2TN |  |
0.202 | ||
| ENC001822 |  |
0.328 | D0I2SD |  |
0.200 | ||
| ENC001821 |  |
0.328 | D04SFH |  |
0.200 | ||
| ENC000165 |  |
0.327 | D0W6DG |  |
0.195 | ||
| ENC002065 |  |
0.317 | D0P0HT |  |
0.191 | ||
| ENC004827 |  |
0.308 | D02LTL |  |
0.190 | ||
| ENC003087 |  |
0.306 | D06GIP |  |
0.190 | ||
| ENC000196 |  |
0.288 | D05VQI |  |
0.188 | ||