NPs Basic Information
|
Name |
1α-isopropyl-4α,8-dimethylspiro[4.5]dec-8-ene-2β,7α-diol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-3,9-diol
|
|
| SMILES |
CC1=CCC2(CC1O)C(C)CC(O)C2C(C)C
|
|
| InChI |
InChI=1S/C15H26O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h5,9,11-14,16-17H,6-8H2,1-4H3/t11-,12-,13-,14+,15-/m0/s1
|
|
| InChIKey |
TUNSMPIPYQKPSQ-LXFSFDBISA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 238.37 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.686 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.44 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.106 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.609 |
| 30% Bioavailability (F30%): | 0.078 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.847 | Plasma Protein Binding (PPB): | 76.84% |
| Volume Distribution (VD): | 1.483 | Fu: | 14.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.356 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.862 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.56 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.211 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.311 |
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ADMET: Excretion
| Clearance (CL): | 15.942 | Half-life (T1/2): | 0.179 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.201 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.068 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.144 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.156 |
| Respiratory Toxicity: | 0.086 |
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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 | ||
| ENC004827 |  |
0.698 | D04CSZ |  |
0.321 | ||
| ENC003946 |  |
0.444 | D0D2TN |  |
0.216 | ||
| ENC005771 |  |
0.387 | D04SFH |  |
0.215 | ||
| ENC005930 |  |
0.385 | D03IKT |  |
0.212 | ||
| ENC005929 |  |
0.385 | D0F1EX |  |
0.212 | ||
| ENC001831 |  |
0.365 | D08SVH |  |
0.210 | ||
| ENC005089 |  |
0.364 | D0G5CF |  |
0.210 | ||
| ENC003074 |  |
0.354 | D0P0HT |  |
0.206 | ||
| ENC004617 |  |
0.343 | D08PIQ |  |
0.204 | ||
| ENC000520 |  |
0.333 | D0A2AJ |  |
0.203 | ||