NPs Basic Information
|
Name |
citreoviridin H
|
| Molecular Formula | C23H30O8 | |
| IUPAC Name* |
6-[8-(3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl)-7-hydroxy-7-methyl-8-oxoocta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
|
|
| SMILES |
COc1cc(=O)oc(C=CC=CC=CC(C)(O)C(=O)C2(C)OC(C)C(C)(O)C2O)c1C
|
|
| InChI |
InChI=1S/C23H30O8/c1-14-16(30-18(24)13-17(14)29-6)11-9-7-8-10-12-21(3,27)19(25)23(5)20(26)22(4,28)15(2)31-23/h7-13,15,20,26-28H,1-6H3/b8-7+,11-9+,12-10+
|
|
| InChIKey |
SPCITGWFXSUCSM-BGSVYHRFSA-N
|
|
| 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: | 434.49 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 126.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 31 | QED Weighted: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.827 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.907 | Pgp-substrate: | 0.669 |
| Human Intestinal Absorption (HIA): | 0.23 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.695 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.626 | Plasma Protein Binding (PPB): | 83.04% |
| Volume Distribution (VD): | 1.573 | Fu: | 10.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.899 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.772 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.571 | CYP3A4-substrate: | 0.797 |
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ADMET: Excretion
| Clearance (CL): | 5.526 | Half-life (T1/2): | 0.606 |
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ADMET: Toxicity
| hERG Blockers: | 0.428 | Human Hepatotoxicity (H-HT): | 0.924 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.479 |
| Rat Oral Acute Toxicity: | 0.874 | Maximum Recommended Daily Dose: | 0.933 |
| Skin Sensitization: | 0.579 | Carcinogencity: | 0.929 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC005765 |  |
0.745 | D05QDC |  |
0.281 | ||
| ENC003144 |  |
0.663 | D0B1IP |  |
0.256 | ||
| ENC005994 |  |
0.583 | D0E9KA |  |
0.224 | ||
| ENC001850 |  |
0.519 | D0FG6M |  |
0.218 | ||
| ENC005400 |  |
0.452 | D0Q0PR |  |
0.218 | ||
| ENC005399 |  |
0.446 | D0W2EK |  |
0.197 | ||
| ENC003443 |  |
0.359 | D06TQZ |  |
0.197 | ||
| ENC005401 |  |
0.358 | D02DGU |  |
0.195 | ||
| ENC004633 |  |
0.297 | D00DKK |  |
0.195 | ||
| ENC005955 |  |
0.284 | D0G3PI |  |
0.195 | ||