NPs Basic Information
|
Name |
1α-isopropyl-4α,8-dimethylspiro[4.5]dec-8-ene-3β,7α-diol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-2,9-diol
|
|
| SMILES |
CC1=CCC2(CC1O)C(C)C(O)CC2C(C)C
|
|
| InChI |
InChI=1S/C15H26O2/c1-9(2)12-7-13(16)11(4)15(12)6-5-10(3)14(17)8-15/h5,9,11-14,16-17H,6-8H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1
|
|
| InChIKey |
RXMXMWFKJQDRMK-RMEBNNNOSA-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: | -4.439 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.103 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.421 |
| 30% Bioavailability (F30%): | 0.104 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.881 | Plasma Protein Binding (PPB): | 75.75% |
| Volume Distribution (VD): | 1.4 | Fu: | 12.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.324 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.586 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.22 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.322 |
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ADMET: Excretion
| Clearance (CL): | 15.718 | Half-life (T1/2): | 0.165 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.194 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.071 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.045 | Carcinogencity: | 0.144 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.238 |
| Respiratory Toxicity: | 0.063 |
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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 | ||
| ENC004826 |  |
0.698 | D04CSZ |  |
0.321 | ||
| ENC003946 |  |
0.468 | D08SVH |  |
0.221 | ||
| ENC005089 |  |
0.429 | D0G5CF |  |
0.221 | ||
| ENC005929 |  |
0.385 | D04SFH |  |
0.215 | ||
| ENC005930 |  |
0.385 | D0T2PL |  |
0.210 | ||
| ENC003074 |  |
0.354 | D05BTM |  |
0.210 | ||
| ENC001831 |  |
0.344 | D0N1TP |  |
0.210 | ||
| ENC004617 |  |
0.343 | D0P0HT |  |
0.206 | ||
| ENC003093 |  |
0.333 | D0D2TN |  |
0.204 | ||
| ENC004899 |  |
0.333 | D08PIQ |  |
0.204 | ||