NPs Basic Information
|
Name |
Cytorhizin A
|
| Molecular Formula | C22H24O7 | |
| IUPAC Name* |
(1R,4R,12R,21R)-5,5,8,21-tetramethyl-2,6,19-trioxapentacyclo[9.8.1.11,12.07,20.013,18]henicosa-7(20),8,10,13,15,17-hexaene-4,10,12,14-tetrol
|
|
| SMILES |
C[C@@H]1[C@@]2(C3=C(C=CC=C3O[C@@]14C5=C(C(=CC(=C52)O)C)OC([C@@H](CO4)O)(C)C)O)O
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|
| InChI |
InChI=1S/C22H24O7/c1-10-8-13(24)17-18-19(10)29-20(3,4)15(25)9-27-22(18)11(2)21(17,26)16-12(23)6-5-7-14(16)28-22/h5-8,11,15,23-26H,9H2,1-4H3/t11-,15-,21+,22-/m1/s1
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|
| InChIKey |
KSGNIQUGUIWFEO-DWPMVPKGSA-N
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|
| Synonyms |
Cytorhizin A
|
|
| CAS | NA | |
| PubChem CID | 146683152 | |
| 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: | 400.4 | ALogp: | 1.9 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 109.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 29 | QED Weighted: | 0.538 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.288 | MDCK Permeability: | 0.00000868 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.962 |
| Human Intestinal Absorption (HIA): | 0.114 | 20% Bioavailability (F20%): | 0.122 |
| 30% Bioavailability (F30%): | 0.433 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.219 | Plasma Protein Binding (PPB): | 91.48% |
| Volume Distribution (VD): | 0.91 | Fu: | 5.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.447 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.641 |
| CYP2C9-inhibitor: | 0.197 | CYP2C9-substrate: | 0.476 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.353 | CYP3A4-substrate: | 0.624 |
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ADMET: Excretion
| Clearance (CL): | 5.439 | Half-life (T1/2): | 0.75 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.875 |
| Drug-inuced Liver Injury (DILI): | 0.202 | AMES Toxicity: | 0.623 |
| Rat Oral Acute Toxicity: | 0.965 | Maximum Recommended Daily Dose: | 0.963 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.252 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.33 |
| Respiratory Toxicity: | 0.271 |
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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 | ||
| ENC004103 |  |
0.756 | D08NQZ |  |
0.264 | ||
| ENC004104 |  |
0.731 | D0J2NK |  |
0.260 | ||
| ENC004105 |  |
0.694 | D0S0LZ |  |
0.254 | ||
| ENC002038 |  |
0.330 | D07MGA |  |
0.239 | ||
| ENC002008 |  |
0.328 | D0H1AR |  |
0.235 | ||
| ENC005674 |  |
0.316 | D0P1FO |  |
0.233 | ||
| ENC005673 |  |
0.316 | D0R6RC |  |
0.231 | ||
| ENC005549 |  |
0.313 | D05AFR |  |
0.230 | ||
| ENC005722 |  |
0.313 | D02GAC |  |
0.221 | ||
| ENC005671 |  |
0.310 | D0Q0PR |  |
0.215 | ||