NPs Basic Information
|
Name |
Galiellalactone
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
(4R,7R,9S,11S)-11-hydroxy-9-methyl-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
|
|
| SMILES |
C[C@H]1C[C@H]2CC[C@@H]3[C@]2(C(=C1)C(=O)O3)O
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|
| InChI |
InChI=1S/C11H14O3/c1-6-4-7-2-3-9-11(7,13)8(5-6)10(12)14-9/h5-7,9,13H,2-4H2,1H3/t6-,7+,9+,11-/m0/s1
|
|
| InChIKey |
SOIISBQQYAGDKM-QJSROADHSA-N
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|
| Synonyms |
Galiellalactone; 133613-71-5; (-)-Galiellalactone; CHEMBL3823609; SCHEMBL17081865; NSC771565; ZINC96032826; AKOS006309836; NSC-771565; HY-125170; CS-0089754; (4S,5aR,7aR,7bS)-5,5a,6,7,7a,7b-Hexahydro-7b-hydroxy-4-methylindeno[1,7-bc]furan-2(4H)-one
|
|
| CAS | NA | |
| PubChem CID | 11310070 | |
| ChEMBL ID | CHEMBL3823609 |
*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: | 194.23 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.594 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.54 | MDCK Permeability: | 0.00004730 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.14 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.149 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 59.80% |
| Volume Distribution (VD): | 1.291 | Fu: | 45.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.348 | CYP1A2-substrate: | 0.12 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.666 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.424 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.156 |
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ADMET: Excretion
| Clearance (CL): | 6.229 | Half-life (T1/2): | 0.19 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.965 |
| Drug-inuced Liver Injury (DILI): | 0.345 | AMES Toxicity: | 0.534 |
| Rat Oral Acute Toxicity: | 0.755 | Maximum Recommended Daily Dose: | 0.568 |
| Skin Sensitization: | 0.262 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.074 | Eye Irritation: | 0.211 |
| Respiratory Toxicity: | 0.936 |
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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 | ||
| ENC003700 |  |
0.444 | D0A2AJ |  |
0.236 | ||
| ENC005798 |  |
0.444 | D0G6AB |  |
0.232 | ||
| ENC003701 |  |
0.439 | D0K7LU |  |
0.222 | ||
| ENC003480 |  |
0.345 | D06AEO |  |
0.222 | ||
| ENC005043 |  |
0.305 | D0U3GL |  |
0.220 | ||
| ENC002040 |  |
0.293 | D0I2SD |  |
0.216 | ||
| ENC002355 |  |
0.282 | D04GJN |  |
0.216 | ||
| ENC004785 |  |
0.282 | D04CSZ |  |
0.214 | ||
| ENC004784 |  |
0.274 | D04JHN |  |
0.207 | ||
| ENC003670 |  |
0.268 | D0Q6NZ |  |
0.207 | ||