NPs Basic Information
|
Name |
2-epi-beta-Funebrene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1R,2S,5S,7R)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecane
|
|
| SMILES |
C[C@H]1CC[C@@H]2[C@@]13CCC(=C)[C@@H](C3)C2(C)C
|
|
| InChI |
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1
|
|
| InChIKey |
DYLPEFGBWGEFBB-SFDCQRBFSA-N
|
|
| Synonyms |
2-epi-beta-Funebrene
|
|
| CAS | NA | |
| PubChem CID | 92178524 | |
| 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: | 4.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.645 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.12 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.932 |
| 30% Bioavailability (F30%): | 0.681 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.515 | Plasma Protein Binding (PPB): | 81.91% |
| Volume Distribution (VD): | 1.069 | Fu: | 19.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.49 | CYP1A2-substrate: | 0.23 |
| CYP2C19-inhibitor: | 0.25 | CYP2C19-substrate: | 0.784 |
| CYP2C9-inhibitor: | 0.446 | CYP2C9-substrate: | 0.344 |
| CYP2D6-inhibitor: | 0.031 | CYP2D6-substrate: | 0.653 |
| CYP3A4-inhibitor: | 0.181 | CYP3A4-substrate: | 0.252 |
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ADMET: Excretion
| Clearance (CL): | 7.553 | Half-life (T1/2): | 0.123 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.079 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.919 |
| Skin Sensitization: | 0.442 | Carcinogencity: | 0.11 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.931 |
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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 | ||
| ENC002110 |  |
1.000 | D04VIS |  |
0.267 | ||
| ENC003097 |  |
0.673 | D0D2VS |  |
0.259 | ||
| ENC001831 |  |
0.577 | D04SFH |  |
0.253 | ||
| ENC002998 |  |
0.577 | D0H1QY |  |
0.250 | ||
| ENC001893 |  |
0.527 | D0L2LS |  |
0.247 | ||
| ENC003096 |  |
0.474 | D0Z1XD |  |
0.244 | ||
| ENC003477 |  |
0.474 | D0I2SD |  |
0.239 | ||
| ENC001172 |  |
0.474 | D0V8HA |  |
0.237 | ||
| ENC003215 |  |
0.464 | D0F1UL |  |
0.235 | ||
| ENC002267 |  |
0.458 | D0G8BV |  |
0.235 | ||