NPs Basic Information
|
Name |
Pandangolide 1a
|
| Molecular Formula | C12H20O5 | |
| IUPAC Name* |
(4S,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione
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|
| SMILES |
C[C@H]1CCCCC[C@@H](C(=O)[C@H](CC(=O)O1)O)O
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|
| InChI |
InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10-/m0/s1
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|
| InChIKey |
LSLSZASQWJAEHT-GUBZILKMSA-N
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|
| Synonyms |
Pandangolide 1a; (4S,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione; CHEBI:59875; Q27126931; (4S,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione
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|
| CAS | NA | |
| PubChem CID | 11687387 | |
| 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: | 244.28 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.62 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.802 | MDCK Permeability: | 0.00009540 |
| Pgp-inhibitor: | 0.242 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.063 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.894 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.383 | Plasma Protein Binding (PPB): | 30.01% |
| Volume Distribution (VD): | 0.348 | Fu: | 64.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.167 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.554 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.321 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 7.339 | Half-life (T1/2): | 0.73 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.337 |
| Drug-inuced Liver Injury (DILI): | 0.301 | AMES Toxicity: | 0.9 |
| Rat Oral Acute Toxicity: | 0.106 | Maximum Recommended Daily Dose: | 0.7 |
| Skin Sensitization: | 0.629 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.688 |
| Respiratory Toxicity: | 0.7 |
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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 | ||
| ENC002164 |  |
1.000 | D07GRH |  |
0.294 | ||
| ENC002063 |  |
0.661 | D04URO |  |
0.284 | ||
| ENC002048 |  |
0.586 | D0N4PZ |  |
0.257 | ||
| ENC002735 |  |
0.524 | D0P6VV |  |
0.244 | ||
| ENC001414 |  |
0.524 | D03DVJ |  |
0.242 | ||
| ENC002098 |  |
0.500 | D0L9ZR |  |
0.228 | ||
| ENC004419 |  |
0.500 | D0C7JF |  |
0.227 | ||
| ENC002200 |  |
0.500 | D0G6AB |  |
0.227 | ||
| ENC003404 |  |
0.477 | D04VIS |  |
0.226 | ||
| ENC004377 |  |
0.477 | D04JPJ |  |
0.222 | ||