NPs Basic Information
|
Name |
19-hydroxy-19,20-dihydrophomacin C
|
| Molecular Formula | C25H39NO5 | |
| IUPAC Name* |
4,5-dihydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
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|
| SMILES |
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC(O)C(O)CC(CO)C1
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|
| InChI |
InChI=1S/C25H39NO5/c1-13(2)6-19-23-16(5)15(4)9-18-8-14(3)7-17(12-27)10-20(28)21(29)11-22(30)25(18,23)24(31)26-19/h8-9,13,16-21,23,27-29H,6-7,10-12H2,1-5H3,(H,26,31)/b14-8+/t16-,17+,18+,19+,20+,21+,23+,25-/m1/s1
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|
| InChIKey |
JEPMATUFQDEVNO-AYHVEROOSA-N
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|
| 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: | 433.59 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 106.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.404 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.907 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.865 |
| Human Intestinal Absorption (HIA): | 0.623 | 20% Bioavailability (F20%): | 0.107 |
| 30% Bioavailability (F30%): | 0.085 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.895 | Plasma Protein Binding (PPB): | 69.98% |
| Volume Distribution (VD): | 0.852 | Fu: | 12.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.184 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.82 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.691 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.584 | CYP3A4-substrate: | 0.505 |
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ADMET: Excretion
| Clearance (CL): | 11.246 | Half-life (T1/2): | 0.142 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.39 |
| Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.837 | Maximum Recommended Daily Dose: | 0.121 |
| Skin Sensitization: | 0.038 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.966 |
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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 | ||
| ENC002049 |  |
0.637 | D0E9KA |  |
0.250 | ||
| ENC003740 |  |
0.612 | D0W2EK |  |
0.246 | ||
| ENC004242 |  |
0.610 | D0F1EX |  |
0.244 | ||
| ENC005136 |  |
0.608 | D0R2KF |  |
0.241 | ||
| ENC002636 |  |
0.594 | D06WTZ |  |
0.235 | ||
| ENC004462 |  |
0.594 | D03IKT |  |
0.234 | ||
| ENC005824 |  |
0.557 | D08PIQ |  |
0.228 | ||
| ENC001855 |  |
0.548 | D0H0ND |  |
0.222 | ||
| ENC003433 |  |
0.500 | D0D2TN |  |
0.219 | ||
| ENC005810 |  |
0.491 | D0CL9S |  |
0.217 | ||