NPs Basic Information
|
Name |
heraclemycin A
|
| Molecular Formula | C22H22O5 | |
| IUPAC Name* |
1,8-dihydroxy-3-methyl-2-(2-methylhexanoyl)anthracene-9,10-dione
|
|
| SMILES |
CCCCC(C)C(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
|
|
| InChI |
InChI=1S/C22H22O5/c1-4-5-7-11(2)19(24)16-12(3)10-14-18(21(16)26)22(27)17-13(20(14)25)8-6-9-15(17)23/h6,8-11,23,26H,4-5,7H2,1-3H3
|
|
| InChIKey |
CSGFQFVGUBKULF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 366.41 | ALogp: | 4.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.635 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.024 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.435 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.03 | Plasma Protein Binding (PPB): | 101.35% |
| Volume Distribution (VD): | 0.373 | Fu: | 0.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.902 | CYP1A2-substrate: | 0.646 |
| CYP2C19-inhibitor: | 0.683 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.727 | CYP2C9-substrate: | 0.404 |
| CYP2D6-inhibitor: | 0.356 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.483 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 2.86 | Half-life (T1/2): | 0.016 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.856 |
| Rat Oral Acute Toxicity: | 0.222 | Maximum Recommended Daily Dose: | 0.846 |
| Skin Sensitization: | 0.182 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.054 |
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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 | ||
| ENC005573 |  |
0.759 | D0N1FS |  |
0.364 | ||
| ENC005571 |  |
0.611 | D0H1AR |  |
0.298 | ||
| ENC001111 |  |
0.568 | D01XWG |  |
0.294 | ||
| ENC000337 |  |
0.524 | D01UBX |  |
0.289 | ||
| ENC005279 |  |
0.522 | D07VLY |  |
0.288 | ||
| ENC005280 |  |
0.521 | D0C9XJ |  |
0.288 | ||
| ENC000935 |  |
0.506 | D07IPB |  |
0.287 | ||
| ENC000571 |  |
0.490 | D01XDL |  |
0.286 | ||
| ENC005570 |  |
0.485 | D0O6KE |  |
0.286 | ||
| ENC001989 |  |
0.476 | D0T5XN |  |
0.282 | ||