NPs Basic Information
|
Name |
drimiopsins H
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
3,4,8-trihydroxy-6-methoxy-1-methylxanthen-9-one
|
|
| SMILES |
COc1cc(O)c2c(=O)c3c(C)cc(O)c(O)c3oc2c1
|
|
| InChI |
InChI=1S/C15H12O6/c1-6-3-9(17)13(18)15-11(6)14(19)12-8(16)4-7(20-2)5-10(12)21-15/h3-5,16-18H,1-2H3
|
|
| InChIKey |
LBVKVXNKKCTFAJ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 288.25 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.47 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.049 | MDCK Permeability: | 0.00000753 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.118 |
| Human Intestinal Absorption (HIA): | 0.054 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.476 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 92.00% |
| Volume Distribution (VD): | 0.794 | Fu: | 12.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.944 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.623 | CYP2C9-substrate: | 0.843 |
| CYP2D6-inhibitor: | 0.343 | CYP2D6-substrate: | 0.373 |
| CYP3A4-inhibitor: | 0.139 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 5.895 | Half-life (T1/2): | 0.818 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.973 | AMES Toxicity: | 0.608 |
| Rat Oral Acute Toxicity: | 0.202 | Maximum Recommended Daily Dose: | 0.868 |
| Skin Sensitization: | 0.877 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.079 | Eye Irritation: | 0.934 |
| 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 | ||
| ENC002018 |  |
0.762 | D0K8KX |  |
0.427 | ||
| ENC002516 |  |
0.754 | D06GCK |  |
0.370 | ||
| ENC001750 |  |
0.672 | D04AIT |  |
0.369 | ||
| ENC002523 |  |
0.647 | D07MGA |  |
0.326 | ||
| ENC005649 |  |
0.583 | D0FA2O |  |
0.284 | ||
| ENC002134 |  |
0.581 | D0G4KG |  |
0.279 | ||
| ENC001631 |  |
0.581 | D0AZ8C |  |
0.250 | ||
| ENC001653 |  |
0.577 | D0Y7PG |  |
0.233 | ||
| ENC005808 |  |
0.577 | D0G5UB |  |
0.232 | ||
| ENC005191 |  |
0.577 | D0O6KE |  |
0.231 | ||