NPs Basic Information
|
Name |
1-naphthaleneheptanoic acid
|
| Molecular Formula | C25H40O6 | |
| IUPAC Name* |
methyl7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
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|
| SMILES |
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)OC)C21
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|
| InChI |
InChI=1S/C25H40O6/c1-6-16(3)25(29)31-22-12-15(2)11-18-8-7-17(4)21(24(18)22)10-9-19(26)13-20(27)14-23(28)30-5/h7-8,11,15-17,19-22,24,26-27H,6,9-10,12-14H2,1-5H3/t15-,16-,17-,19+,20+,21-,22-,24-/m0/s1
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|
| InChIKey |
VMFMWORUCARLEW-PNFAOAAFSA-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: | 436.59 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 31 | QED Weighted: | 0.491 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.867 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.046 |
| Human Intestinal Absorption (HIA): | 0.761 | 20% Bioavailability (F20%): | 0.767 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.746 | Plasma Protein Binding (PPB): | 85.07% |
| Volume Distribution (VD): | 1.131 | Fu: | 4.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.064 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.081 |
| CYP3A4-inhibitor: | 0.905 | CYP3A4-substrate: | 0.879 |
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ADMET: Excretion
| Clearance (CL): | 16.647 | Half-life (T1/2): | 0.611 |
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ADMET: Toxicity
| hERG Blockers: | 0.263 | Human Hepatotoxicity (H-HT): | 0.954 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.301 | Maximum Recommended Daily Dose: | 0.964 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.479 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.652 |
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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 | ||
| ENC001102 |  |
0.663 | D02RQU |  |
0.737 | ||
| ENC006008 |  |
0.596 | D06WTZ |  |
0.533 | ||
| ENC002580 |  |
0.533 | D0H0ND |  |
0.419 | ||
| ENC002912 |  |
0.528 | D0ZI4H |  |
0.254 | ||
| ENC006007 |  |
0.528 | D0C6NM |  |
0.248 | ||
| ENC000662 |  |
0.421 | D01WUA |  |
0.235 | ||
| ENC000994 |  |
0.342 | D03XTC |  |
0.224 | ||
| ENC004384 |  |
0.330 | D03SXE |  |
0.214 | ||
| ENC004385 |  |
0.330 | D0O5NK |  |
0.212 | ||
| ENC001935 |  |
0.321 | D0HD9K |  |
0.211 | ||