NPs Basic Information
|
Name |
Thujopsan-2beta-ol
|
| Molecular Formula | C15H26O | |
| IUPAC Name* |
(2R)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol
|
|
| SMILES |
C[C@]1(CCC2(CCCC(C23C1C3)(C)C)C)O
|
|
| InChI |
InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3/t11?,13?,14-,15?/m1/s1
|
|
| InChIKey |
YTLMZAPWDFQBAI-LSPKCOCLSA-N
|
|
| Synonyms |
Thujopsan-2.beta.-ol
|
|
| CAS | NA | |
| PubChem CID | 91753211 | |
| 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: | 222.37 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.642 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.484 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.31 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.557 | Plasma Protein Binding (PPB): | 93.84% |
| Volume Distribution (VD): | 1.289 | Fu: | 11.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.096 | CYP1A2-substrate: | 0.767 |
| CYP2C19-inhibitor: | 0.169 | CYP2C19-substrate: | 0.936 |
| CYP2C9-inhibitor: | 0.196 | CYP2C9-substrate: | 0.6 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.57 |
| CYP3A4-inhibitor: | 0.239 | CYP3A4-substrate: | 0.273 |
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ADMET: Excretion
| Clearance (CL): | 8.125 | Half-life (T1/2): | 0.122 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.076 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.064 |
| Skin Sensitization: | 0.783 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.032 | Eye Irritation: | 0.901 |
| Respiratory Toxicity: | 0.813 |
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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 | ||
| ENC004216 |  |
0.483 | D0L2LS |  |
0.256 | ||
| ENC001080 |  |
0.474 | D0Z1XD |  |
0.253 | ||
| ENC002143 |  |
0.474 | D0U3GL |  |
0.238 | ||
| ENC001322 |  |
0.458 | D01JEU |  |
0.234 | ||
| ENC002262 |  |
0.458 | D0I2SD |  |
0.233 | ||
| ENC004411 |  |
0.417 | D04GJN |  |
0.233 | ||
| ENC001893 |  |
0.410 | D07QKN |  |
0.230 | ||
| ENC002923 |  |
0.406 | D0Q6NZ |  |
0.225 | ||
| ENC002608 |  |
0.403 | D0H1QY |  |
0.220 | ||
| ENC006063 |  |
0.389 | D08QKJ |  |
0.220 | ||