NPs Basic Information
|
Name |
1α,10α-epoxy-3α-hydroxyeremophil-7(11)-en-12,8β-olide
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
11-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
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|
| SMILES |
CC1=C2CC3(C)C(C)C(O)CC4OC43CC2OC1=O
|
|
| InChI |
InChI=1S/C15H20O4/c1-7-9-5-14(3)8(2)10(16)4-12-15(14,19-12)6-11(9)18-13(7)17/h8,10-12,16H,4-6H2,1-3H3/t8-,10+,11+,12-,14+,15-/m0/s1
|
|
| InChIKey |
DTFLWGYQSOHSGD-HKKVUVRFSA-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: | 264.32 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.865 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.206 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.45 | Plasma Protein Binding (PPB): | 92.48% |
| Volume Distribution (VD): | 1.442 | Fu: | 9.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.578 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.498 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.625 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.29 |
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ADMET: Excretion
| Clearance (CL): | 19.585 | Half-life (T1/2): | 0.399 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.625 |
| Drug-inuced Liver Injury (DILI): | 0.606 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.928 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.426 | Carcinogencity: | 0.819 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.93 |
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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 | ||
| ENC004784 |  |
0.395 | D0A2AJ |  |
0.275 | ||
| ENC002355 |  |
0.387 | D02JNM |  |
0.252 | ||
| ENC004785 |  |
0.387 | D09WYX |  |
0.250 | ||
| ENC004782 |  |
0.384 | D0Y2YP |  |
0.248 | ||
| ENC005663 |  |
0.316 | D0K7LU |  |
0.247 | ||
| ENC002356 |  |
0.313 | D04QNO |  |
0.243 | ||
| ENC002058 |  |
0.311 | D0Y7IU |  |
0.243 | ||
| ENC005897 |  |
0.299 | D0S3WH |  |
0.241 | ||
| ENC004872 |  |
0.299 | D0G6AB |  |
0.239 | ||
| ENC004882 |  |
0.296 | D08PIQ |  |
0.238 | ||