NPs Basic Information
|
Name |
14-deoxymacrosphelide C
|
| Molecular Formula | C16H22O6 | |
| IUPAC Name* |
(4S,7E,10S,13E,16S)-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
|
|
| SMILES |
C[C@H]1C/C=C/C(=O)O[C@H](C/C=C/C(=O)O[C@H](CC(=O)O1)C)C
|
|
| InChI |
InChI=1S/C16H22O6/c1-11-6-4-9-15(18)22-13(3)10-16(19)21-12(2)7-5-8-14(17)20-11/h4-5,8-9,11-13H,6-7,10H2,1-3H3/b8-5+,9-4+/t11-,12-,13-/m0/s1
|
|
| InChIKey |
DDFFUOPVHNPKKO-VQAMEPPFSA-N
|
|
| Synonyms |
14-deoxymacrosphelide C; SCHEMBL14418873
|
|
| CAS | NA | |
| PubChem CID | 9972658 | |
| 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: | 310.34 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.505 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00006360 |
| Pgp-inhibitor: | 0.627 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 41.93% |
| Volume Distribution (VD): | 0.592 | Fu: | 32.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.034 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.113 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.11 |
| CYP3A4-inhibitor: | 0.37 | CYP3A4-substrate: | 0.231 |
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ADMET: Excretion
| Clearance (CL): | 14.809 | Half-life (T1/2): | 0.854 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.145 |
| Drug-inuced Liver Injury (DILI): | 0.784 | AMES Toxicity: | 0.976 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.146 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.922 |
| Eye Corrosion: | 1 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC002121 |  |
0.718 | D0K7LU |  |
0.239 | ||
| ENC003788 |  |
0.512 | D06WTZ |  |
0.217 | ||
| ENC005849 |  |
0.512 | D0H0ND |  |
0.214 | ||
| ENC005850 |  |
0.512 | D0G6AB |  |
0.208 | ||
| ENC003456 |  |
0.395 | D0C7JF |  |
0.208 | ||
| ENC001860 |  |
0.303 | D0I5DS |  |
0.198 | ||
| ENC003429 |  |
0.300 | D0D2VS |  |
0.198 | ||
| ENC003884 |  |
0.293 | D02FEM |  |
0.195 | ||
| ENC002650 |  |
0.286 | D0F7CS |  |
0.193 | ||
| ENC003836 |  |
0.284 | D0J7OG |  |
0.189 | ||