NPs Basic Information
|
Name |
heraclemycin C
|
| Molecular Formula | C22H31NO5 | |
| IUPAC Name* |
4-hydroxy-2-[8-(hydroxymethyl)-6-methyldeca-2,4,6-trien-2-yl]-6-methoxy-3-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one
|
|
| SMILES |
CCC(C=C(C)C=CC=C(C)C1Oc2ccn(OC)c(=O)c2C(O)C1C)CO
|
|
| InChI |
InChI=1S/C22H31NO5/c1-6-17(13-24)12-14(2)8-7-9-15(3)21-16(4)20(25)19-18(28-21)10-11-23(27-5)22(19)26/h7-12,16-17,20-21,24-25H,6,13H2,1-5H3/b8-7+,14-12+,15-9+
|
|
| InChIKey |
OEAIWGJMEZOKQK-ZYPJJRLQSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 389.49 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.697 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.072 | Pgp-substrate: | 0.161 |
| Human Intestinal Absorption (HIA): | 0.231 | 20% Bioavailability (F20%): | 0.068 |
| 30% Bioavailability (F30%): | 0.665 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.67 | Plasma Protein Binding (PPB): | 78.80% |
| Volume Distribution (VD): | 0.886 | Fu: | 6.77% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.683 |
| CYP2C19-inhibitor: | 0.07 | CYP2C19-substrate: | 0.935 |
| CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.473 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.871 |
| CYP3A4-inhibitor: | 0.642 | CYP3A4-substrate: | 0.858 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.208 | Half-life (T1/2): | 0.397 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.338 | Human Hepatotoxicity (H-HT): | 0.838 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.739 |
| Rat Oral Acute Toxicity: | 0.501 | Maximum Recommended Daily Dose: | 0.927 |
| Skin Sensitization: | 0.853 | Carcinogencity: | 0.611 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.878 |
——————————————————————————————————————————
*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 | ||
| ENC005575 |  |
0.791 | D05QDC |  |
0.239 | ||
| ENC005192 |  |
0.380 | D0B1IP |  |
0.237 | ||
| ENC005434 |  |
0.356 | D0S7WX |  |
0.220 | ||
| ENC005993 |  |
0.343 | D00DKK |  |
0.205 | ||
| ENC004010 |  |
0.337 | D0G3PI |  |
0.205 | ||
| ENC004631 |  |
0.305 | D02DGU |  |
0.205 | ||
| ENC004630 |  |
0.305 | D0E9KA |  |
0.197 | ||
| ENC002128 |  |
0.301 | D06WTZ |  |
0.191 | ||
| ENC005616 |  |
0.282 | D00HCQ |  |
0.180 | ||
| ENC001884 |  |
0.278 | D0QQ6Q |  |
0.179 | ||