NPs Basic Information
|
Name |
heraclemycin B
|
| Molecular Formula | C22H20O5 | |
| IUPAC Name* |
1,8-dihydroxy-3-methyl-2-(2-methylhex-4-enoyl)anthracene-9,10-dione
|
|
| SMILES |
CC=CCC(C)C(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
|
|
| InChI |
InChI=1S/C22H20O5/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/h4-6,8-11,23,26H,7H2,1-3H3/b5-4+
|
|
| InChIKey |
HRFVSTUMMIQWOA-SNAWJCMRSA-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: | 364.4 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.934 | MDCK Permeability: | 0.00001670 |
| Pgp-inhibitor: | 0.16 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.335 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 100.29% |
| Volume Distribution (VD): | 0.379 | Fu: | 0.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.322 |
| CYP2C19-inhibitor: | 0.59 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.79 | CYP2C9-substrate: | 0.473 |
| CYP2D6-inhibitor: | 0.564 | CYP2D6-substrate: | 0.206 |
| CYP3A4-inhibitor: | 0.565 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 4.77 | Half-life (T1/2): | 0.017 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.045 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.878 |
| Rat Oral Acute Toxicity: | 0.122 | Maximum Recommended Daily Dose: | 0.831 |
| Skin Sensitization: | 0.171 | Carcinogencity: | 0.964 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.923 |
| Respiratory Toxicity: | 0.064 |
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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 | ||
| ENC005572 |  |
0.759 | D0N1FS |  |
0.364 | ||
| ENC005570 |  |
0.611 | D0H1AR |  |
0.298 | ||
| ENC001964 |  |
0.550 | D01XWG |  |
0.294 | ||
| ENC001989 |  |
0.535 | D07VLY |  |
0.288 | ||
| ENC000337 |  |
0.524 | D0C9XJ |  |
0.288 | ||
| ENC001111 |  |
0.516 | D01XDL |  |
0.286 | ||
| ENC000935 |  |
0.506 | D01UBX |  |
0.282 | ||
| ENC005279 |  |
0.505 | D0S0LZ |  |
0.276 | ||
| ENC005280 |  |
0.505 | D08NQZ |  |
0.276 | ||
| ENC005571 |  |
0.485 | D0T5XN |  |
0.274 | ||