NPs Basic Information
|
Name |
Pandangolide 3
|
| Molecular Formula | C16H26O7S | |
| IUPAC Name* |
methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate
|
|
| SMILES |
CC1CCCCCC(C(=O)C(CC(=O)O1)SCC(C(=O)OC)O)O
|
|
| InChI |
InChI=1S/C16H26O7S/c1-10-6-4-3-5-7-11(17)15(20)13(8-14(19)23-10)24-9-12(18)16(21)22-2/h10-13,17-18H,3-9H2,1-2H3
|
|
| InChIKey |
VZIWNOAEUWFTFJ-UHFFFAOYSA-N
|
|
| Synonyms |
pandangolide 3; CHEMBL476476; methyl 2-hydroxy-3-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]propanoate
|
|
| CAS | NA | |
| PubChem CID | 10594821 | |
| ChEMBL ID | CHEMBL476476 |
*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: | 362.4 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 135.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.749 | MDCK Permeability: | 0.00001420 |
| Pgp-inhibitor: | 0.161 | Pgp-substrate: | 0.171 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.912 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.35 | Plasma Protein Binding (PPB): | 37.93% |
| Volume Distribution (VD): | 0.586 | Fu: | 64.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.258 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.681 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.171 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.132 |
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ADMET: Excretion
| Clearance (CL): | 6.171 | Half-life (T1/2): | 0.95 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.452 |
| Drug-inuced Liver Injury (DILI): | 0.741 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.313 |
| Skin Sensitization: | 0.049 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC002063 |  |
0.718 | D04URO |  |
0.250 | ||
| ENC003570 |  |
0.641 | D0K7HU |  |
0.243 | ||
| ENC004419 |  |
0.628 | D03KYG |  |
0.236 | ||
| ENC002181 |  |
0.586 | D03DVJ |  |
0.231 | ||
| ENC002164 |  |
0.586 | D07GRH |  |
0.230 | ||
| ENC004420 |  |
0.524 | D06WTZ |  |
0.229 | ||
| ENC004421 |  |
0.457 | D0IX6I |  |
0.225 | ||
| ENC004422 |  |
0.453 | D08MRN |  |
0.224 | ||
| ENC001414 |  |
0.402 | D0Q4SD |  |
0.221 | ||
| ENC004121 |  |
0.395 | D0S8LV |  |
0.221 | ||