NPs Basic Information
|
Name |
Cytorhizin D
|
| Molecular Formula | C24H26O8 | |
| IUPAC Name* |
[(1R,9R,17R,20R)-7,9,11-trihydroxy-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)-hexaen-17-yl]methyl acetate
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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)COC(=O)C)(C)C)O)O
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| InChI |
InChI=1S/C24H26O8/c1-11-9-15(27)19-20-21(11)32-22(4,5)17(10-29-13(3)25)31-24(20)12(2)23(19,28)18-14(26)7-6-8-16(18)30-24/h6-9,12,17,26-28H,10H2,1-5H3/t12-,17-,23+,24+/m1/s1
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| InChIKey |
NTLDKJCPDFLPTP-ZXKSQTTKSA-N
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| Synonyms |
Cytorhizin D
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|
| CAS | NA | |
| PubChem CID | 146683155 | |
| 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: | 442.5 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 115.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 32 | QED Weighted: | 0.603 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.108 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.562 |
| Human Intestinal Absorption (HIA): | 0.063 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.19 | Plasma Protein Binding (PPB): | 89.54% |
| Volume Distribution (VD): | 1.221 | Fu: | 9.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.155 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.546 |
| CYP2C9-inhibitor: | 0.307 | CYP2C9-substrate: | 0.249 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.496 | CYP3A4-substrate: | 0.743 |
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ADMET: Excretion
| Clearance (CL): | 3.342 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.896 |
| Drug-inuced Liver Injury (DILI): | 0.432 | AMES Toxicity: | 0.477 |
| Rat Oral Acute Toxicity: | 0.871 | Maximum Recommended Daily Dose: | 0.936 |
| Skin Sensitization: | 0.786 | Carcinogencity: | 0.215 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.581 |
| Respiratory Toxicity: | 0.129 |
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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 |  |
0.857 | D08NQZ |  |
0.257 | ||
| ENC004103 |  |
0.804 | D0Q0PR |  |
0.256 | ||
| ENC004102 |  |
0.694 | D0J2NK |  |
0.254 | ||
| ENC002871 |  |
0.322 | D0S0LZ |  |
0.248 | ||
| ENC003202 |  |
0.313 | D05AFR |  |
0.234 | ||
| ENC005071 |  |
0.310 | D07MGA |  |
0.233 | ||
| ENC002544 |  |
0.304 | D0H1AR |  |
0.230 | ||
| ENC003200 |  |
0.302 | D0R6RC |  |
0.227 | ||
| ENC002376 |  |
0.299 | D02GAC |  |
0.226 | ||
| ENC002008 |  |
0.296 | D0FX2Q |  |
0.222 | ||