NPs Basic Information
|
Name |
Chaetospirolactone
|
| Molecular Formula | C14H16O4 | |
| IUPAC Name* |
(3R,5R)-3-hydroxy-7,8-bis[(E)-prop-1-enyl]-1-oxaspiro[4.4]non-7-ene-2,9-dione
|
|
| SMILES |
C/C=C/C1=C(C(=O)[C@@]2(C1)C[C@H](C(=O)O2)O)/C=C/C
|
|
| InChI |
InChI=1S/C14H16O4/c1-3-5-9-7-14(8-11(15)13(17)18-14)12(16)10(9)6-4-2/h3-6,11,15H,7-8H2,1-2H3/b5-3+,6-4+/t11-,14-/m1/s1
|
|
| InChIKey |
XEMRXEYFLUVEGM-AIUSXAPHSA-N
|
|
| Synonyms |
Chaetospirolactone
|
|
| CAS | NA | |
| PubChem CID | 139591367 | |
| 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: | 248.27 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.759 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.553 | MDCK Permeability: | 0.00002270 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.067 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.909 | Plasma Protein Binding (PPB): | 83.43% |
| Volume Distribution (VD): | 1.008 | Fu: | 16.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.174 | CYP1A2-substrate: | 0.162 |
| CYP2C19-inhibitor: | 0.163 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.241 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.622 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.362 |
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ADMET: Excretion
| Clearance (CL): | 4.659 | Half-life (T1/2): | 0.731 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.472 |
| Drug-inuced Liver Injury (DILI): | 0.846 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.113 | Maximum Recommended Daily Dose: | 0.853 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.857 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.069 |
| Respiratory Toxicity: | 0.336 |
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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 | ||
| ENC003036 |  |
0.338 | D0K7LU |  |
0.195 | ||
| ENC004828 |  |
0.320 | D0YX4S |  |
0.183 | ||
| ENC004982 |  |
0.274 | D06XWB |  |
0.179 | ||
| ENC004404 |  |
0.274 | D0U4VT |  |
0.175 | ||
| ENC002869 |  |
0.268 | D0Q4XQ |  |
0.172 | ||
| ENC003622 |  |
0.267 | D0G6AB |  |
0.168 | ||
| ENC001753 |  |
0.267 | D09JBP |  |
0.167 | ||
| ENC005696 |  |
0.266 | D0G8BV |  |
0.165 | ||
| ENC004212 |  |
0.263 | D0C1SF |  |
0.163 | ||
| ENC003204 |  |
0.261 | D0R2KF |  |
0.163 | ||