NPs Basic Information
|
Name |
Pandangolide 2
|
| Molecular Formula | C14H22O6S | |
| IUPAC Name* |
2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid
|
|
| SMILES |
CC1CCCCCC(C(=O)C(CC(=O)O1)SCC(=O)O)O
|
|
| InChI |
InChI=1S/C14H22O6S/c1-9-5-3-2-4-6-10(15)14(19)11(7-13(18)20-9)21-8-12(16)17/h9-11,15H,2-8H2,1H3,(H,16,17)
|
|
| InChIKey |
VVKPWHINRBQMFJ-UHFFFAOYSA-N
|
|
| Synonyms |
Pandangolide 2
|
|
| CAS | NA | |
| PubChem CID | 10781825 | |
| 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: | 318.39 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 126.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.766 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.565 | MDCK Permeability: | 0.00000553 |
| Pgp-inhibitor: | 0.032 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.211 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.056 | Plasma Protein Binding (PPB): | 73.51% |
| Volume Distribution (VD): | 0.228 | Fu: | 20.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.23 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.331 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 9.452 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.899 | AMES Toxicity: | 0.569 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.467 |
| Skin Sensitization: | 0.82 | Carcinogencity: | 0.545 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.382 |
| Respiratory Toxicity: | 0.448 |
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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 | ||
| ENC002048 |  |
0.718 | D04URO |  |
0.293 | ||
| ENC002181 |  |
0.661 | D07GRH |  |
0.253 | ||
| ENC002164 |  |
0.661 | D04JPJ |  |
0.238 | ||
| ENC004419 |  |
0.587 | D0IX6I |  |
0.231 | ||
| ENC004420 |  |
0.481 | D0M1VC |  |
0.229 | ||
| ENC001414 |  |
0.446 | D07WFK |  |
0.229 | ||
| ENC004121 |  |
0.436 | D0I1LH |  |
0.229 | ||
| ENC003570 |  |
0.429 | D0L9ZR |  |
0.228 | ||
| ENC002735 |  |
0.427 | D00HWO |  |
0.227 | ||
| ENC002098 |  |
0.403 | D02IIW |  |
0.225 | ||