NPs Basic Information
|
Name |
Orsellide F
|
| Molecular Formula | C18H24O8 | |
| IUPAC Name* |
[(2S,3S,5R,6R)-2-butoxy-5-hydroxy-6-methyl-4-oxooxan-3-yl] 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CCCCO[C@@H]1[C@@H](C(=O)[C@@H]([C@H](O1)C)O)OC(=O)C2=C(C=C(C=C2C)O)O
|
|
| InChI |
InChI=1S/C18H24O8/c1-4-5-6-24-18-16(15(22)14(21)10(3)25-18)26-17(23)13-9(2)7-11(19)8-12(13)20/h7-8,10,14,16,18-21H,4-6H2,1-3H3/t10-,14-,16-,18+/m1/s1
|
|
| InChIKey |
CFNGGJBGFYWXHF-XLDSIYFKSA-N
|
|
| Synonyms |
Orsellide F
|
|
| CAS | NA | |
| PubChem CID | 139591368 | |
| 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: | 368.4 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.863 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.223 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.069 |
| 30% Bioavailability (F30%): | 0.684 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.305 | Plasma Protein Binding (PPB): | 87.45% |
| Volume Distribution (VD): | 1.109 | Fu: | 14.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.088 | CYP1A2-substrate: | 0.367 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.62 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 8.508 | Half-life (T1/2): | 0.826 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.434 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.093 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.381 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.547 |
| Respiratory Toxicity: | 0.344 |
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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 | ||
| ENC002972 |  |
0.770 | D00HCQ |  |
0.290 | ||
| ENC002973 |  |
0.554 | D0O1UZ |  |
0.267 | ||
| ENC004205 |  |
0.422 | D0H0SJ |  |
0.250 | ||
| ENC005638 |  |
0.417 | D0P1FO |  |
0.241 | ||
| ENC004206 |  |
0.414 | D0Z4PE |  |
0.235 | ||
| ENC000729 |  |
0.405 | D07VBA |  |
0.231 | ||
| ENC002155 |  |
0.395 | D0L7AS |  |
0.231 | ||
| ENC003448 |  |
0.393 | D0H2SY |  |
0.224 | ||
| ENC005228 |  |
0.386 | D07MGA |  |
0.224 | ||
| ENC003332 |  |
0.386 | D0TC7C |  |
0.224 | ||