NPs Basic Information
|
Name |
Cytorhizin B
|
| Molecular Formula | C22H23ClO6 | |
| IUPAC Name* |
(1R,9R,17S,20R)-17-(chloromethyl)-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.11,9.03,8.014,19]icosa-3,5,7,10,12,14(19)-hexaene-7,9,11-triol
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| SMILES |
C[C@@H]1[C@@]2(C3=C(C=CC=C3O[C@@]14C5=C(C(=CC(=C52)O)C)OC([C@H](O4)CCl)(C)C)O)O
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|
| InChI |
InChI=1S/C22H23ClO6/c1-10-8-13(25)17-18-19(10)29-20(3,4)15(9-23)28-22(18)11(2)21(17,26)16-12(24)6-5-7-14(16)27-22/h5-8,11,15,24-26H,9H2,1-4H3/t11-,15-,21+,22+/m1/s1
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| InChIKey |
VQZGWGFOMLVNID-IILRZBFSSA-N
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|
| Synonyms |
Cytorhizin B
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|
| CAS | NA | |
| PubChem CID | 146683153 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 418.9 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 88.4 | Aromatic Rings: | 5 |
| Heavy Atoms: | 29 | QED Weighted: | 0.597 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.964 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.039 | Pgp-substrate: | 0.358 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.857 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.105 | Plasma Protein Binding (PPB): | 96.95% |
| Volume Distribution (VD): | 1.353 | Fu: | 1.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.633 |
| CYP2C19-inhibitor: | 0.137 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.476 | CYP2C9-substrate: | 0.489 |
| CYP2D6-inhibitor: | 0.053 | CYP2D6-substrate: | 0.152 |
| CYP3A4-inhibitor: | 0.617 | CYP3A4-substrate: | 0.729 |
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ADMET: Excretion
| Clearance (CL): | 6.387 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.863 |
| Drug-inuced Liver Injury (DILI): | 0.222 | AMES Toxicity: | 0.374 |
| Rat Oral Acute Toxicity: | 0.903 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.933 | Carcinogencity: | 0.672 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.759 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC004104 |  |
0.851 | D08NQZ |  |
0.244 | ||
| ENC004105 |  |
0.804 | D0J2NK |  |
0.241 | ||
| ENC004102 |  |
0.756 | D0S0LZ |  |
0.235 | ||
| ENC002008 |  |
0.316 | D0P1FO |  |
0.233 | ||
| ENC005549 |  |
0.302 | D07MGA |  |
0.228 | ||
| ENC005722 |  |
0.302 | D0R6RC |  |
0.222 | ||
| ENC002038 |  |
0.297 | D0Q0PR |  |
0.222 | ||
| ENC005674 |  |
0.293 | D05AFR |  |
0.221 | ||
| ENC005673 |  |
0.293 | D02GAC |  |
0.221 | ||
| ENC003202 |  |
0.290 | D0H1AR |  |
0.216 | ||