NPs Basic Information
|
Name |
heraclemycin D
|
| Molecular Formula | C22H29NO6 | |
| IUPAC Name* |
2-ethyl-8-(4-hydroxy-6-methoxy-3-methyl-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]pyridin-2-yl)-4-methylnona-3,5,7-trienoicacid
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|
| SMILES |
CCC(C=C(C)C=CC=C(C)C1Oc2ccn(OC)c(=O)c2C(O)C1C)C(=O)O
|
|
| InChI |
InChI=1S/C22H29NO6/c1-6-16(22(26)27)12-13(2)8-7-9-14(3)20-15(4)19(24)18-17(29-20)10-11-23(28-5)21(18)25/h7-12,15-16,19-20,24H,6H2,1-5H3,(H,26,27)/b8-7+,13-12+,14-9+
|
|
| InChIKey |
MDBFOKKDIVYILG-URUOMZAWSA-N
|
|
| Synonyms |
NA
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|
| 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: | 403.48 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.999 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.847 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.802 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 85.35% |
| Volume Distribution (VD): | 0.51 | Fu: | 9.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.722 |
| CYP2C19-inhibitor: | 0.096 | CYP2C19-substrate: | 0.715 |
| CYP2C9-inhibitor: | 0.431 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.346 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.36 |
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ADMET: Excretion
| Clearance (CL): | 2.111 | Half-life (T1/2): | 0.502 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.952 |
| Drug-inuced Liver Injury (DILI): | 0.455 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.321 | Maximum Recommended Daily Dose: | 0.336 |
| Skin Sensitization: | 0.37 | Carcinogencity: | 0.557 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.811 |
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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 | ||
| ENC005574 |  |
0.791 | D05QDC |  |
0.268 | ||
| ENC005192 |  |
0.373 | D0B1IP |  |
0.254 | ||
| ENC005993 |  |
0.337 | D0G3PI |  |
0.234 | ||
| ENC004010 |  |
0.330 | D02DGU |  |
0.234 | ||
| ENC001877 |  |
0.282 | D00DKK |  |
0.234 | ||
| ENC001871 |  |
0.282 | D0S7WX |  |
0.205 | ||
| ENC005590 |  |
0.278 | D0OL7F |  |
0.203 | ||
| ENC005616 |  |
0.278 | D0E9KA |  |
0.203 | ||
| ENC001884 |  |
0.273 | D0WV4M |  |
0.202 | ||
| ENC002178 |  |
0.271 | D06WTZ |  |
0.197 | ||