NPs Basic Information
|
Name |
(3R)-5-oxolasiodiplodin
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6-dione
|
|
| SMILES |
COc1cc(O)cc2c1C(=O)OC(C)CC(=O)CCCCC2
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|
| InChI |
InChI=1S/C17H22O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,19H,3-8H2,1-2H3/t11-/m1/s1
|
|
| InChIKey |
INSZIEBAMCBLFE-LLVKDONJSA-N
|
|
| Synonyms |
NA
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|
| 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: | 306.36 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.799 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.159 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.706 | Plasma Protein Binding (PPB): | 77.47% |
| Volume Distribution (VD): | 0.649 | Fu: | 6.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.782 |
| CYP2C19-inhibitor: | 0.656 | CYP2C19-substrate: | 0.207 |
| CYP2C9-inhibitor: | 0.417 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.812 | CYP2D6-substrate: | 0.887 |
| CYP3A4-inhibitor: | 0.682 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 12.297 | Half-life (T1/2): | 0.884 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.174 |
| Drug-inuced Liver Injury (DILI): | 0.477 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.506 |
| Skin Sensitization: | 0.188 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.346 |
| Respiratory Toxicity: | 0.239 |
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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 | ||
| ENC003871 |  |
0.776 | D07MGA |  |
0.298 | ||
| ENC003715 |  |
0.768 | D03SKD |  |
0.286 | ||
| ENC002298 |  |
0.714 | D0X5KF |  |
0.278 | ||
| ENC005004 |  |
0.714 | D0C1SF |  |
0.273 | ||
| ENC003318 |  |
0.707 | D0L1JW |  |
0.270 | ||
| ENC005006 |  |
0.694 | D0J4IX |  |
0.268 | ||
| ENC003973 |  |
0.644 | D09PJX |  |
0.263 | ||
| ENC005002 |  |
0.630 | D0P6VV |  |
0.258 | ||
| ENC002387 |  |
0.619 | D07GRH |  |
0.256 | ||
| ENC003872 |  |
0.587 | D00ZFP |  |
0.255 | ||