NPs Basic Information
|
Name |
(3R, 7R)-7-hydroxy-de-O-methyllasiodiplodin
|
| Molecular Formula | C16H22O5 | |
| IUPAC Name* |
(4R,8R)-8,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
|
|
| SMILES |
C[C@@H]1CCC[C@@H](CCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
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|
| InChI |
InChI=1S/C16H22O5/c1-10-4-2-6-12(17)7-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12+/m1/s1
|
|
| InChIKey |
NXDFAIFYSGMTLP-PWSUYJOCSA-N
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|
| Synonyms |
(3R, 7R)-7-hydroxy-de-O-methyllasiodiplodin
|
|
| CAS | NA | |
| PubChem CID | 139590425 | |
| 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: | 3.3 |
| 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: | -4.866 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.36 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.698 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.442 | Plasma Protein Binding (PPB): | 90.02% |
| Volume Distribution (VD): | 2.349 | Fu: | 12.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.952 | CYP1A2-substrate: | 0.449 |
| CYP2C19-inhibitor: | 0.612 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.532 | CYP2C9-substrate: | 0.944 |
| CYP2D6-inhibitor: | 0.913 | CYP2D6-substrate: | 0.279 |
| CYP3A4-inhibitor: | 0.437 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 13.222 | Half-life (T1/2): | 0.798 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.156 |
| Drug-inuced Liver Injury (DILI): | 0.277 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.956 |
| Skin Sensitization: | 0.896 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.034 | Eye Irritation: | 0.854 |
| Respiratory Toxicity: | 0.599 |
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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 |  |
0.871 | D00ZFP |  |
0.307 | ||
| ENC002701 |  |
0.758 | D07MGA |  |
0.293 | ||
| ENC003872 |  |
0.706 | D08QMX |  |
0.292 | ||
| ENC002297 |  |
0.701 | D03DXN |  |
0.289 | ||
| ENC005003 |  |
0.701 | D0Z1FX |  |
0.272 | ||
| ENC005002 |  |
0.657 | D03YVO |  |
0.269 | ||
| ENC003244 |  |
0.657 | D01KQA |  |
0.269 | ||
| ENC001527 |  |
0.644 | D04JHN |  |
0.269 | ||
| ENC000974 |  |
0.616 | D07GRH |  |
0.266 | ||
| ENC005644 |  |
0.616 | D0PG8O |  |
0.265 | ||