NPs Basic Information
|
Name |
spiro-butyrolactone phomol
|
| Molecular Formula | C13H12O5 | |
| IUPAC Name* |
3',8-dihydroxyspiro[2,3-dihydronaphthalene-4,5'-oxolane]-1,2'-dione
|
|
| SMILES |
O=C1CCC2(CC(O)C(=O)O2)c2cccc(O)c21
|
|
| InChI |
InChI=1S/C13H12O5/c14-8-3-1-2-7-11(8)9(15)4-5-13(7)6-10(16)12(17)18-13/h1-3,10,14,16H,4-6H2/t10-,13+/m1/s1
|
|
| InChIKey |
FGBCTHWFZGPKDZ-MFKMUULPSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 248.23 | ALogp: | 0.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.676 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.688 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.465 | Plasma Protein Binding (PPB): | 46.22% |
| Volume Distribution (VD): | 2.192 | Fu: | 56.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.876 |
| CYP2C19-inhibitor: | 0.079 | CYP2C19-substrate: | 0.384 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.616 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.367 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.218 |
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ADMET: Excretion
| Clearance (CL): | 6.041 | Half-life (T1/2): | 0.862 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.56 | AMES Toxicity: | 0.407 |
| Rat Oral Acute Toxicity: | 0.518 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.358 | Carcinogencity: | 0.549 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.122 |
| Respiratory Toxicity: | 0.745 |
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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 | ||
| ENC004791 |  |
0.483 | D08NQZ |  |
0.264 | ||
| ENC002252 |  |
0.483 | D0J2NK |  |
0.259 | ||
| ENC005241 |  |
0.483 | D0H6QU |  |
0.259 | ||
| ENC002027 |  |
0.483 | D02NSF |  |
0.258 | ||
| ENC002649 |  |
0.483 | D0Q5NX |  |
0.256 | ||
| ENC005395 |  |
0.483 | D0A3ZU |  |
0.250 | ||
| ENC002432 |  |
0.410 | D04JHN |  |
0.250 | ||
| ENC005720 |  |
0.410 | D0UM7O |  |
0.250 | ||
| ENC004045 |  |
0.397 | D05AFR |  |
0.244 | ||
| ENC004794 |  |
0.397 | D0X3FX |  |
0.242 | ||