NPs Basic Information
|
Name |
trans-Muurola-4(14),5-diene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1R,4S)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
|
|
| SMILES |
C[C@H]1CC[C@@H](C2=CC(=C)CCC12)C(C)C
|
|
| InChI |
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m0/s1
|
|
| InChIKey |
RNDFUOKDULDZPR-WLDKUNSKSA-N
|
|
| Synonyms |
trans-Muurola-4(14),5-diene; epi-bicyclosesquiphellandrene; CHEBI:88632; DTXSID501020804; Q27160518; 262352-87-4
|
|
| CAS | 262352-87-4 | |
| PubChem CID | 91747125 | |
| 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: | 4.7 |
| 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: | -4.597 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.123 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.745 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.38 | Plasma Protein Binding (PPB): | 96.31% |
| Volume Distribution (VD): | 2.288 | Fu: | 3.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.578 | CYP1A2-substrate: | 0.391 |
| CYP2C19-inhibitor: | 0.125 | CYP2C19-substrate: | 0.936 |
| CYP2C9-inhibitor: | 0.494 | CYP2C9-substrate: | 0.152 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.149 | CYP3A4-substrate: | 0.768 |
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ADMET: Excretion
| Clearance (CL): | 12.485 | Half-life (T1/2): | 0.214 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.098 |
| Drug-inuced Liver Injury (DILI): | 0.4 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.888 |
| Skin Sensitization: | 0.906 | Carcinogencity: | 0.728 |
| Eye Corrosion: | 0.228 | Eye Irritation: | 0.919 |
| Respiratory Toxicity: | 0.906 |
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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 | ||
| ENC002227 |  |
0.414 | D04CSZ |  |
0.296 | ||
| ENC001817 |  |
0.414 | D02KIU |  |
0.227 | ||
| ENC000800 |  |
0.414 | D00YWP |  |
0.225 | ||
| ENC000787 |  |
0.390 | D04ATM |  |
0.222 | ||
| ENC002374 |  |
0.390 | D0K5WS |  |
0.214 | ||
| ENC002340 |  |
0.367 | D0D2VS |  |
0.214 | ||
| ENC004008 |  |
0.359 | D0Z1XD |  |
0.214 | ||
| ENC000165 |  |
0.346 | D0S3WH |  |
0.213 | ||
| ENC003084 |  |
0.344 | D0GL7U |  |
0.212 | ||
| ENC000383 |  |
0.333 | D0V2JK |  |
0.211 | ||