NPs Basic Information
|
Name |
2α-hydroxy-7α,8α-epoxy-isodrimeninol
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
1,10,10-trimethyl-4,7-dioxatetracyclo[7.4.0.02,6.06,8]tridecane-3,12-diol
|
|
| SMILES |
CC1(C)CC(O)CC2(C)C1CC1OC13COC(O)C23
|
|
| InChI |
InChI=1S/C15H24O4/c1-13(2)5-8(16)6-14(3)9(13)4-10-15(19-10)7-18-12(17)11(14)15/h8-12,16-17H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,14-,15+/m0/s1
|
|
| InChIKey |
QHUVKQOHDQCMDT-JDCQVALKSA-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: | 268.35 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00006110 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.141 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.745 | Plasma Protein Binding (PPB): | 46.71% |
| Volume Distribution (VD): | 1.873 | Fu: | 63.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.787 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.849 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.092 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.39 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 16.802 | Half-life (T1/2): | 0.288 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.245 |
| Drug-inuced Liver Injury (DILI): | 0.019 | AMES Toxicity: | 0.081 |
| Rat Oral Acute Toxicity: | 0.563 | Maximum Recommended Daily Dose: | 0.851 |
| Skin Sensitization: | 0.259 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.869 |
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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 | ||
| ENC005459 |  |
0.515 | D02JNM |  |
0.252 | ||
| ENC005462 |  |
0.485 | D0Y2YP |  |
0.248 | ||
| ENC005967 |  |
0.329 | D0N6FH |  |
0.241 | ||
| ENC004256 |  |
0.325 | D02QJH |  |
0.232 | ||
| ENC005898 |  |
0.321 | D04QNO |  |
0.232 | ||
| ENC002919 |  |
0.320 | D0Y7IU |  |
0.232 | ||
| ENC002415 |  |
0.316 | D0U3GL |  |
0.228 | ||
| ENC004070 |  |
0.312 | D03XOC |  |
0.227 | ||
| ENC004898 |  |
0.308 | D0CZ1Q |  |
0.225 | ||
| ENC003581 |  |
0.299 | D06IIB |  |
0.225 | ||