NPs Basic Information
|
Name |
Eucalyptacid A
|
| Molecular Formula | C17H32O5 | |
| IUPAC Name* |
(E,3R,5R)-3,5,11-trihydroxy-2,10,12-trimethyltetradec-8-enoic acid
|
|
| SMILES |
CCC(C)C(C(C)/C=C/CC[C@H](C[C@H](C(C)C(=O)O)O)O)O
|
|
| InChI |
InChI=1S/C17H32O5/c1-5-11(2)16(20)12(3)8-6-7-9-14(18)10-15(19)13(4)17(21)22/h6,8,11-16,18-20H,5,7,9-10H2,1-4H3,(H,21,22)/b8-6+/t11?,12?,13?,14-,15-,16?/m1/s1
|
|
| InChIKey |
CFMKVZLLXFODQC-IPFREJQMSA-N
|
|
| Synonyms |
Eucalyptacid A; HY-N10288; CS-0373555
|
|
| CAS | NA | |
| PubChem CID | 162679351 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 316.4 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 22 | QED Weighted: | 0.439 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.196 | MDCK Permeability: | 0.00058365 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.531 |
| Human Intestinal Absorption (HIA): | 0.872 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.503 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.847 | Plasma Protein Binding (PPB): | 93.97% |
| Volume Distribution (VD): | 0.484 | Fu: | 4.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.121 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.958 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.114 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.073 |
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ADMET: Excretion
| Clearance (CL): | 2.127 | Half-life (T1/2): | 0.9 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.893 |
| Drug-inuced Liver Injury (DILI): | 0.11 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.582 | Maximum Recommended Daily Dose: | 0.89 |
| Skin Sensitization: | 0.093 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.062 |
| Respiratory Toxicity: | 0.268 |
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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 | ||
| ENC005376 |  |
0.372 | D02RQU |  |
0.243 | ||
| ENC002712 |  |
0.368 | D06HZY |  |
0.243 | ||
| ENC002713 |  |
0.341 | D03KIA |  |
0.237 | ||
| ENC005670 |  |
0.330 | D0N3NO |  |
0.236 | ||
| ENC005374 |  |
0.324 | D02KFP |  |
0.232 | ||
| ENC005725 |  |
0.314 | D0VM8K |  |
0.230 | ||
| ENC002937 |  |
0.311 | D0Y3KG |  |
0.221 | ||
| ENC002841 |  |
0.301 | D00WUF |  |
0.214 | ||
| ENC005375 |  |
0.299 | D0T6VD |  |
0.210 | ||
| ENC005382 |  |
0.299 | D09MXS |  |
0.208 | ||