NPs Basic Information
|
Name |
3, 5-hydroxydihydrofusarubins D
|
| Molecular Formula | C15H18O7 | |
| IUPAC Name* |
3,5,6,9-tetrahydroxy-7-methoxy-3-methyl-4,4a,5,10a-tetrahydro-1H-benzo[g]isochromen-10-one
|
|
| SMILES |
COc1cc(O)c2c(c1O)C(O)C1CC(C)(O)OCC1C2=O
|
|
| InChI |
InChI=1S/C15H18O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,12,16-17,19-20H,4-5H2,1-2H3/t6-,7+,12-,15-/m1/s1
|
|
| InChIKey |
UHLYLCLJRKLDOP-UWTYKGBHSA-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: | 310.3 | ALogp: | 0.7 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.43 | MDCK Permeability: | 0.00000680 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.565 |
| Human Intestinal Absorption (HIA): | 0.772 | 20% Bioavailability (F20%): | 0.727 |
| 30% Bioavailability (F30%): | 0.97 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.11 | Plasma Protein Binding (PPB): | 48.09% |
| Volume Distribution (VD): | 1.359 | Fu: | 35.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.201 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.685 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.314 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.255 |
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ADMET: Excretion
| Clearance (CL): | 9.055 | Half-life (T1/2): | 0.581 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.133 |
| Drug-inuced Liver Injury (DILI): | 0.811 | AMES Toxicity: | 0.502 |
| Rat Oral Acute Toxicity: | 0.14 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.814 | Carcinogencity: | 0.115 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.238 |
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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 | ||
| ENC005224 |  |
0.714 | D07MGA |  |
0.290 | ||
| ENC002522 |  |
0.605 | D0J4IX |  |
0.287 | ||
| ENC002488 |  |
0.605 | D01XWG |  |
0.276 | ||
| ENC002898 |  |
0.475 | D07VLY |  |
0.269 | ||
| ENC003445 |  |
0.468 | D0C9XJ |  |
0.269 | ||
| ENC005502 |  |
0.451 | D0R9WP |  |
0.265 | ||
| ENC003536 |  |
0.446 | D0AZ8C |  |
0.256 | ||
| ENC002081 |  |
0.439 | D01XDL |  |
0.246 | ||
| ENC003511 |  |
0.429 | D0D4HN |  |
0.241 | ||
| ENC002598 |  |
0.395 | D08NQZ |  |
0.233 | ||