NPs Basic Information
|
Name |
trans-Calamenen-10-ol
|
| Molecular Formula | C15H22O | |
| IUPAC Name* |
(1R,4S)-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-ol
|
|
| SMILES |
CC1=CC2=C(C=C1)[C@](CC[C@H]2C(C)C)(C)O
|
|
| InChI |
InChI=1S/C15H22O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3/t12-,15+/m0/s1
|
|
| InChIKey |
MTOMOICLIZNIAM-SWLSCSKDSA-N
|
|
| Synonyms |
trans-calamenen-10-ol; Calamenen-10alpha-ol; SCHEMBL3307741; Q67880125
|
|
| CAS | NA | |
| PubChem CID | 10798883 | |
| 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: | 218.33 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.739 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.401 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0.416 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.983 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.4 | Plasma Protein Binding (PPB): | 90.76% |
| Volume Distribution (VD): | 3.071 | Fu: | 9.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.33 | CYP1A2-substrate: | 0.904 |
| CYP2C19-inhibitor: | 0.629 | CYP2C19-substrate: | 0.936 |
| CYP2C9-inhibitor: | 0.388 | CYP2C9-substrate: | 0.886 |
| CYP2D6-inhibitor: | 0.056 | CYP2D6-substrate: | 0.844 |
| CYP3A4-inhibitor: | 0.238 | CYP3A4-substrate: | 0.789 |
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ADMET: Excretion
| Clearance (CL): | 7.346 | Half-life (T1/2): | 0.183 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.16 |
| Drug-inuced Liver Injury (DILI): | 0.166 | AMES Toxicity: | 0.121 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.448 |
| Skin Sensitization: | 0.15 | Carcinogencity: | 0.2 |
| Eye Corrosion: | 0.028 | Eye Irritation: | 0.305 |
| Respiratory Toxicity: | 0.055 |
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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 | ||
| ENC001822 |  |
0.556 | D06GIP |  |
0.385 | ||
| ENC001821 |  |
0.556 | D0W6DG |  |
0.263 | ||
| ENC001823 |  |
0.527 | D0A3HB |  |
0.262 | ||
| ENC004190 |  |
0.382 | D03XES |  |
0.260 | ||
| ENC004191 |  |
0.382 | D0P6VV |  |
0.253 | ||
| ENC001824 |  |
0.377 | D05GKD |  |
0.247 | ||
| ENC000471 |  |
0.364 | D05VIX |  |
0.247 | ||
| ENC002264 |  |
0.333 | D01CKY |  |
0.244 | ||
| ENC000872 |  |
0.333 | D0J1ML |  |
0.241 | ||
| ENC000679 |  |
0.333 | D0BZ7W |  |
0.239 | ||