NPs Basic Information
|
Name |
(3R),(5R)-5-hydroxy-de-O-methyllasiodiplodin
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
(4R,6R)-6,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
|
|
| SMILES |
C[C@@H]1C[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
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|
| InChI |
InChI=1S/C16H22O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12-/m1/s1
|
|
| InChIKey |
PQJJJIPGQCKGDU-ZYHUDNBSSA-N
|
|
| Synonyms |
(3R),(5R)-5- hydroxy-de-O-methyllasiodiplodin; (3R)-3alpha-Methyl-5alpha,12,14-trihydroxy-3,4,5,6,7,8,9,10-octahydro-1H-2-benzooxacyclododecin-1-one
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|
| CAS | NA | |
| PubChem CID | 46896124 | |
| 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: | 294.34 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.639 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.849 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.155 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.848 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.617 | Plasma Protein Binding (PPB): | 92.20% |
| Volume Distribution (VD): | 1.93 | Fu: | 10.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.964 | CYP1A2-substrate: | 0.183 |
| CYP2C19-inhibitor: | 0.753 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.731 | CYP2C9-substrate: | 0.958 |
| CYP2D6-inhibitor: | 0.869 | CYP2D6-substrate: | 0.228 |
| CYP3A4-inhibitor: | 0.527 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 12.865 | Half-life (T1/2): | 0.791 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.15 |
| Drug-inuced Liver Injury (DILI): | 0.461 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.974 |
| Skin Sensitization: | 0.89 | Carcinogencity: | 0.166 |
| Eye Corrosion: | 0.053 | Eye Irritation: | 0.96 |
| Respiratory Toxicity: | 0.496 |
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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 | ||
| ENC003158 |  |
0.813 | D07GRH |  |
0.299 | ||
| ENC005006 |  |
0.776 | D0P6VV |  |
0.298 | ||
| ENC003870 |  |
0.758 | D07MGA |  |
0.293 | ||
| ENC003244 |  |
0.758 | D00ZFP |  |
0.278 | ||
| ENC005003 |  |
0.754 | D0Z1FX |  |
0.272 | ||
| ENC002297 |  |
0.754 | D04JHN |  |
0.269 | ||
| ENC001527 |  |
0.690 | D08QMX |  |
0.264 | ||
| ENC003871 |  |
0.681 | D02NSF |  |
0.263 | ||
| ENC005002 |  |
0.657 | D03DXN |  |
0.263 | ||
| ENC003872 |  |
0.634 | D03YVO |  |
0.257 | ||