NPs Basic Information
|
Name |
seco-secopatulolide C
|
| Molecular Formula | C12H22O4 | |
| IUPAC Name* |
4,11-dihydroxydodec-2-enoicacid
|
|
| SMILES |
CC(O)CCCCCCC(O)C=CC(=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 |
NA
|
|
| 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: | 230.3 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 3 |
| 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: | -5.207 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.412 | Pgp-substrate: | 0.065 |
| Human Intestinal Absorption (HIA): | 0.165 | 20% Bioavailability (F20%): | 0.14 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.896 | Plasma Protein Binding (PPB): | 55.94% |
| Volume Distribution (VD): | 0.269 | Fu: | 44.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.263 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.247 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.029 |
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ADMET: Excretion
| Clearance (CL): | 6.947 | Half-life (T1/2): | 0.866 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.213 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.05 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.079 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.445 | Eye Irritation: | 0.804 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
 |
D0I4DQ |  |
0.366 | ||||
|
D0N3NO |  |
0.330 | ||||
|
D0D9NY |  |
0.325 | ||||
|
D06FEA |  |
0.318 | ||||
|
D0V0IX |  |
0.314 | ||||
|
D0E4WR |  |
0.300 | ||||
|
D0Z5BC |  |
0.295 | ||||
|
D0FD0H |  |
0.264 | ||||
|
D04RGA |  |
0.257 | ||||
|
D0ZI4H |  |
0.245 | ||||