NPs Basic Information
|
Name |
Dihydrobipolaroxin D
|
| Molecular Formula | C15H18O4 | |
| IUPAC Name* |
(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
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|
| SMILES |
C[C@H]1C(=O)C=CC2=C[C@]3([C@@](C[C@]12C)(C(=C)CO3)O)O
|
|
| InChI |
InChI=1S/C15H18O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,10,17-18H,1,7-8H2,2-3H3/t10-,13+,14+,15-/m0/s1
|
|
| InChIKey |
DKGJSDMEDKZKNB-QOWREQOWSA-N
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|
| Synonyms |
Dihydrobipolaroxin D; J3.598.343K
|
|
| CAS | NA | |
| PubChem CID | 14335796 | |
| 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: | 262.3 | ALogp: | -0.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.65 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.727 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.133 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.229 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 69.67% |
| Volume Distribution (VD): | 2.009 | Fu: | 30.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.801 |
| CYP2C9-inhibitor: | 0.08 | CYP2C9-substrate: | 0.022 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.136 | CYP3A4-substrate: | 0.918 |
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ADMET: Excretion
| Clearance (CL): | 2.856 | Half-life (T1/2): | 0.566 |
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ADMET: Toxicity
| hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.5 |
| Drug-inuced Liver Injury (DILI): | 0.079 | AMES Toxicity: | 0.646 |
| Rat Oral Acute Toxicity: | 0.936 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.928 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.082 |
| Respiratory Toxicity: | 0.936 |
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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 | ||
| ENC003868 |  |
0.619 | D0G6AB |  |
0.242 | ||
| ENC003869 |  |
0.619 | D0D2VS |  |
0.217 | ||
| ENC005055 |  |
0.569 | D0I5DS |  |
0.216 | ||
| ENC001955 |  |
0.500 | D0IL7L |  |
0.208 | ||
| ENC005057 |  |
0.478 | D0P0HT |  |
0.206 | ||
| ENC005056 |  |
0.457 | D0K7LU |  |
0.205 | ||
| ENC005058 |  |
0.397 | D08PIQ |  |
0.204 | ||
| ENC005054 |  |
0.378 | D0A2AJ |  |
0.202 | ||
| ENC005059 |  |
0.368 | D0F1EX |  |
0.200 | ||
| ENC003243 |  |
0.347 | D03HYX |  |
0.200 | ||