NPs Basic Information
|
Name |
7-Epi-sesquithujene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
(1S)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene
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|
| SMILES |
CC1=CC[C@@]2([C@H]1C2)[C@H](C)CCC=C(C)C
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| InChI |
InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1
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|
| InChIKey |
UCQHFDKBUHCAFR-ILXRZTDVSA-N
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|
| Synonyms |
7-epi-sesquithujene; (+)-7-epi-sesquithujene; sesquithujene; (1S,5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene; CHEBI:63710; C20177; Q27132748
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|
| CAS | NA | |
| PubChem CID | 56927990 | |
| 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: | 4.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.555 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.492 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.024 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.967 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.104 | Plasma Protein Binding (PPB): | 94.81% |
| Volume Distribution (VD): | 4.319 | Fu: | 3.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.876 | CYP1A2-substrate: | 0.273 |
| CYP2C19-inhibitor: | 0.73 | CYP2C19-substrate: | 0.844 |
| CYP2C9-inhibitor: | 0.575 | CYP2C9-substrate: | 0.73 |
| CYP2D6-inhibitor: | 0.173 | CYP2D6-substrate: | 0.359 |
| CYP3A4-inhibitor: | 0.602 | CYP3A4-substrate: | 0.239 |
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ADMET: Excretion
| Clearance (CL): | 13.314 | Half-life (T1/2): | 0.109 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.804 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.069 |
| Skin Sensitization: | 0.886 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.951 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.176 |
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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 | ||
| ENC000520 |  |
0.511 | D0M1PQ |  |
0.396 | ||
| ENC000770 |  |
0.464 | D0W6DG |  |
0.222 | ||
| ENC001827 |  |
0.464 | D03VFL |  |
0.202 | ||
| ENC002218 |  |
0.414 | D0X7XG |  |
0.186 | ||
| ENC002234 |  |
0.390 | D0S7WX |  |
0.181 | ||
| ENC000796 |  |
0.367 | D05XQE |  |
0.174 | ||
| ENC001455 |  |
0.355 | D0A2AJ |  |
0.167 | ||
| ENC000804 |  |
0.355 | D09XWD |  |
0.165 | ||
| ENC000311 |  |
0.346 | D0K5WS |  |
0.155 | ||
| ENC000230 |  |
0.346 | D07VFD |  |
0.155 | ||