NPs Basic Information
|
Name |
Koninginol B
|
| Molecular Formula | C22H27NO5 | |
| IUPAC Name* |
4-hydroxy-15-(2-hydroxyethyl)-6,9-dimethyl-5-propan-2-yl-15-azatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,13(16)-triene-3,12,14-trione
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| SMILES |
CC(C)C1=C(O)C(=O)C2=C3C4=C(C(=O)CCC4(C)CCC21C)C(=O)N3CCO
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| InChI |
InChI=1S/C22H27NO5/c1-11(2)14-18(26)19(27)16-17-15-13(20(28)23(17)9-10-24)12(25)5-6-21(15,3)7-8-22(14,16)4/h11,24,26H,5-10H2,1-4H3/t21-,22+/m0/s1
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| InChIKey |
RLMHLSBTQVWZJA-FCHUYYIVSA-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: | 385.46 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 28 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.887 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.592 | Pgp-substrate: | 0.124 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.041 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.245 | Plasma Protein Binding (PPB): | 89.17% |
| Volume Distribution (VD): | 1.018 | Fu: | 10.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.867 |
| CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.735 |
| CYP2C9-inhibitor: | 0.143 | CYP2C9-substrate: | 0.529 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.167 |
| CYP3A4-inhibitor: | 0.471 | CYP3A4-substrate: | 0.415 |
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ADMET: Excretion
| Clearance (CL): | 1.527 | Half-life (T1/2): | 0.277 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.138 |
| Drug-inuced Liver Injury (DILI): | 0.225 | AMES Toxicity: | 0.945 |
| Rat Oral Acute Toxicity: | 0.297 | Maximum Recommended Daily Dose: | 0.807 |
| Skin Sensitization: | 0.205 | Carcinogencity: | 0.873 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.704 |
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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 | ||
| ENC005920 |  |
0.400 | D01CKY |  |
0.241 | ||
| ENC001048 |  |
0.321 | D0IX6I |  |
0.207 | ||
| ENC003168 |  |
0.313 | D05AFR |  |
0.203 | ||
| ENC001116 |  |
0.312 | D06XZW |  |
0.201 | ||
| ENC002490 |  |
0.301 | D04ATM |  |
0.200 | ||
| ENC003214 |  |
0.283 | D0WY9N |  |
0.199 | ||
| ENC003911 |  |
0.268 | D0G8BV |  |
0.198 | ||
| ENC002493 |  |
0.267 | D00ETS |  |
0.198 | ||
| ENC002494 |  |
0.265 | D0IL7L |  |
0.197 | ||
| ENC006039 |  |
0.252 | D0I5DS |  |
0.194 | ||