NPs Basic Information
|
Name |
Simplicildone H
|
| Molecular Formula | C34H30O11 | |
| IUPAC Name* |
10-[(3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)methoxymethyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
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|
| SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)COCC4=C(C=C(C5=C4OC6=C(C(=C(C=C6C)O)C)OC5=O)C)O)O
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| InChI |
InChI=1S/C34H30O11/c1-13-7-23(37)19(31-25(13)33(39)44-29-17(5)21(35)9-15(3)27(29)42-31)11-41-12-20-24(38)8-14(2)26-32(20)43-28-16(4)10-22(36)18(6)30(28)45-34(26)40/h7-10,35-38H,11-12H2,1-6H3
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| InChIKey |
CTCUQIRJRPJRDU-UHFFFAOYSA-N
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|
| Synonyms |
Simplicildone H
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|
| CAS | NA | |
| PubChem CID | 139590886 | |
| 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: | 614.6 | ALogp: | 5.9 |
| HBD: | 4 | HBA: | 11 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 161.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 45 | QED Weighted: | 0.144 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.019 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.799 | Pgp-substrate: | 0.258 |
| Human Intestinal Absorption (HIA): | 0.936 | 20% Bioavailability (F20%): | 0.25 |
| 30% Bioavailability (F30%): | 0.463 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 100.38% |
| Volume Distribution (VD): | 0.303 | Fu: | 0.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.094 | CYP1A2-substrate: | 0.726 |
| CYP2C19-inhibitor: | 0.394 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.517 | CYP2C9-substrate: | 0.195 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.29 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.247 |
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ADMET: Excretion
| Clearance (CL): | 6.301 | Half-life (T1/2): | 0.315 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.002 |
| Drug-inuced Liver Injury (DILI): | 0.584 | AMES Toxicity: | 0.115 |
| Rat Oral Acute Toxicity: | 0.999 | Maximum Recommended Daily Dose: | 0.971 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.258 |
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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 | ||
| ENC003921 |  |
0.556 | D03RTK |  |
0.207 | ||
| ENC003917 |  |
0.533 | D04AIT |  |
0.207 | ||
| ENC003922 |  |
0.533 | D0K8KX |  |
0.204 | ||
| ENC003923 |  |
0.507 | D0FX2Q |  |
0.202 | ||
| ENC003918 |  |
0.504 | D0AZ8C |  |
0.201 | ||
| ENC003845 |  |
0.480 | D0WY9N |  |
0.199 | ||
| ENC004137 |  |
0.478 | D06XZW |  |
0.194 | ||
| ENC003919 |  |
0.475 | D04ITO |  |
0.194 | ||
| ENC004136 |  |
0.458 | D0V6OA |  |
0.191 | ||
| ENC002703 |  |
0.457 | D0I3XG |  |
0.190 | ||