NPs Basic Information
|
Name |
rel-(1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethyl)-1-naphthalenol
|
| Molecular Formula | C15H26O | |
| IUPAC Name* |
(1R)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
|
|
| SMILES |
CC1CC[C@](C2C1CCC(=C2)C)(C(C)C)O
|
|
| InChI |
InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12?,13?,14?,15-/m1/s1
|
|
| InChIKey |
MUROKQYXIPVTGD-MLGYPOCJSA-N
|
|
| Synonyms |
cis-cadin-4-en-7-ol; rel-(1R,4R,4aS,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4,7-dimethyl-1-(1-methylethyl)-1-naphthalenol; 217650-27-6
|
|
| CAS | NA | |
| PubChem CID | 146158115 | |
| 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: | 3.7 |
| 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: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.349 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.227 |
| 30% Bioavailability (F30%): | 0.509 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.808 | Plasma Protein Binding (PPB): | 97.33% |
| Volume Distribution (VD): | 3.107 | Fu: | 2.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.413 | CYP1A2-substrate: | 0.587 |
| CYP2C19-inhibitor: | 0.205 | CYP2C19-substrate: | 0.906 |
| CYP2C9-inhibitor: | 0.419 | CYP2C9-substrate: | 0.767 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.361 |
| CYP3A4-inhibitor: | 0.245 | CYP3A4-substrate: | 0.324 |
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ADMET: Excretion
| Clearance (CL): | 8.234 | Half-life (T1/2): | 0.074 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.322 |
| Drug-inuced Liver Injury (DILI): | 0.488 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.084 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.063 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.078 |
| Respiratory Toxicity: | 0.204 |
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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 | ||
| ENC002017 |  |
0.483 | D04CSZ |  |
0.286 | ||
| ENC004312 |  |
0.406 | D0Z1XD |  |
0.253 | ||
| ENC000762 |  |
0.385 | D0I2SD |  |
0.247 | ||
| ENC000763 |  |
0.385 | D04GJN |  |
0.247 | ||
| ENC004004 |  |
0.379 | D0SC8F |  |
0.241 | ||
| ENC002227 |  |
0.377 | D04SFH |  |
0.233 | ||
| ENC001316 |  |
0.377 | D07QKN |  |
0.230 | ||
| ENC000800 |  |
0.377 | D06XMU |  |
0.229 | ||
| ENC001817 |  |
0.377 | D0J1ML |  |
0.227 | ||
| ENC003268 |  |
0.375 | D0GL7U |  |
0.221 | ||