NPs Basic Information
|
Name |
chlorine heptelidic acid
|
| Molecular Formula | C16H23ClO5 | |
| IUPAC Name* |
9-(chloromethyl)-9-hydroxy-9a-methyl-1-oxo-6-propan-2-yl-5a,6,7,8-tetrahydro-3H-2-benzoxepine-4-carboxylicacid
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|
| SMILES |
CC(C)C1CCC(O)(CCl)C2(C)C(=O)OCC(C(=O)O)=CC12
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|
| InChI |
InChI=1S/C16H23ClO5/c1-9(2)11-4-5-16(21,8-17)15(3)12(11)6-10(13(18)19)7-22-14(15)20/h6,9,11-12,21H,4-5,7-8H2,1-3H3,(H,18,19)/t11-,12-,15-,16-/m0/s1
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|
| InChIKey |
WIWSMVUSQNCWJB-APYUEPQZSA-N
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|
| Synonyms |
NA
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|
| 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: | 330.81 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.614 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.52 | MDCK Permeability: | 0.00001580 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.438 |
| 30% Bioavailability (F30%): | 0.079 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.916 | Plasma Protein Binding (PPB): | 83.96% |
| Volume Distribution (VD): | 0.37 | Fu: | 24.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.75 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.556 |
| CYP2C9-inhibitor: | 0.118 | CYP2C9-substrate: | 0.23 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.418 |
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ADMET: Excretion
| Clearance (CL): | 9.112 | Half-life (T1/2): | 0.279 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.571 |
| Drug-inuced Liver Injury (DILI): | 0.645 | AMES Toxicity: | 0.661 |
| Rat Oral Acute Toxicity: | 0.564 | Maximum Recommended Daily Dose: | 0.908 |
| Skin Sensitization: | 0.302 | Carcinogencity: | 0.724 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.054 |
| Respiratory Toxicity: | 0.566 |
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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 | ||
| ENC004919 |  |
0.470 | D0G6AB |  |
0.277 | ||
| ENC004004 |  |
0.452 | D01CKY |  |
0.245 | ||
| ENC002278 |  |
0.364 | D03HYX |  |
0.243 | ||
| ENC004921 |  |
0.357 | D0FL5V |  |
0.243 | ||
| ENC005928 |  |
0.355 | D06AEO |  |
0.240 | ||
| ENC004002 |  |
0.352 | D02IIW |  |
0.236 | ||
| ENC004007 |  |
0.342 | D08PIQ |  |
0.236 | ||
| ENC004313 |  |
0.333 | D04GJN |  |
0.235 | ||
| ENC002578 |  |
0.333 | D04ATM |  |
0.233 | ||
| ENC004008 |  |
0.333 | D07DVK |  |
0.231 | ||