NPs Basic Information
|
Name |
Quiannulatic acid
|
| Molecular Formula | C25H38O2 | |
| IUPAC Name* |
(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-carboxylic acid
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|
| SMILES |
C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C(=C4[C@@H]3C[C@@H]5[C@@H](CC[C@]5(C4)C(=O)O)C(C)C)C)C
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| InChI |
InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1
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|
| InChIKey |
XXBPHKHKRDOYCF-JSCOTLTNSA-N
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|
| Synonyms |
Quiannulatic acid
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|
| CAS | NA | |
| PubChem CID | 139587074 | |
| 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: | 370.6 | ALogp: | 6.3 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 27 | QED Weighted: | 0.579 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.188 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.78 |
| 30% Bioavailability (F30%): | 0.925 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 97.16% |
| Volume Distribution (VD): | 0.775 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.434 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.929 |
| CYP2C9-inhibitor: | 0.358 | CYP2C9-substrate: | 0.865 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.234 |
| CYP3A4-inhibitor: | 0.206 | CYP3A4-substrate: | 0.503 |
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ADMET: Excretion
| Clearance (CL): | 1.706 | Half-life (T1/2): | 0.175 |
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ADMET: Toxicity
| hERG Blockers: | 0.176 | Human Hepatotoxicity (H-HT): | 0.133 |
| Drug-inuced Liver Injury (DILI): | 0.296 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.751 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.933 | Eye Irritation: | 0.825 |
| Respiratory Toxicity: | 0.705 |
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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 | ||
| ENC003939 |  |
0.434 | D0I2SD |  |
0.327 | ||
| ENC002934 |  |
0.411 | D0B4RU |  |
0.302 | ||
| ENC003938 |  |
0.404 | D00VZZ |  |
0.302 | ||
| ENC003125 |  |
0.345 | D0G3SH |  |
0.302 | ||
| ENC003050 |  |
0.337 | D03ZTE |  |
0.302 | ||
| ENC004412 |  |
0.317 | D0Z1XD |  |
0.298 | ||
| ENC003555 |  |
0.315 | D0Q6NZ |  |
0.296 | ||
| ENC002278 |  |
0.315 | D04GJN |  |
0.291 | ||
| ENC003219 |  |
0.310 | D07BSQ |  |
0.290 | ||
| ENC005068 |  |
0.307 | D0M4WA |  |
0.289 | ||