NPs Basic Information
|
Name |
Seco-patulolide C
|
| Molecular Formula | C12H22O4 | |
| IUPAC Name* |
(E,4S,11R)-4,11-dihydroxydodec-2-enoic acid
|
|
| SMILES |
C[C@H](CCCCCC[C@@H](/C=C/C(=O)O)O)O
|
|
| InChI |
InChI=1S/C12H22O4/c1-10(13)6-4-2-3-5-7-11(14)8-9-12(15)16/h8-11,13-14H,2-7H2,1H3,(H,15,16)/b9-8+/t10-,11+/m1/s1
|
|
| InChIKey |
NNXXCBGYPOEXLL-OJLMFNQTSA-N
|
|
| Synonyms |
Seco-patulolide C; CHEMBL3605256
|
|
| CAS | NA | |
| PubChem CID | 122186343 | |
| ChEMBL ID | CHEMBL3605256 |
*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: | 230.3 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.419 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.162 | MDCK Permeability: | 0.00002620 |
| Pgp-inhibitor: | 0.297 | Pgp-substrate: | 0.131 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.043 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.848 | Plasma Protein Binding (PPB): | 56.01% |
| Volume Distribution (VD): | 0.288 | Fu: | 45.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.275 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.975 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.028 |
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ADMET: Excretion
| Clearance (CL): | 5.115 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.208 |
| Drug-inuced Liver Injury (DILI): | 0.114 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.196 |
| Skin Sensitization: | 0.097 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.453 | Eye Irritation: | 0.868 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC004708 |  |
1.000 | D0I4DQ |  |
0.366 | ||
| ENC002791 |  |
0.460 | D0N3NO |  |
0.330 | ||
| ENC000420 |  |
0.458 | D0D9NY |  |
0.325 | ||
| ENC001587 |  |
0.434 | D06FEA |  |
0.318 | ||
| ENC005537 |  |
0.415 | D0V0IX |  |
0.314 | ||
| ENC002163 |  |
0.403 | D0E4WR |  |
0.300 | ||
| ENC001613 |  |
0.397 | D0Z5BC |  |
0.295 | ||
| ENC003362 |  |
0.397 | D0FD0H |  |
0.264 | ||
| ENC001588 |  |
0.390 | D04RGA |  |
0.257 | ||
| ENC004601 |  |
0.389 | D0ZI4H |  |
0.245 | ||