NPs Basic Information
|
Name |
Dihydrocolumellarin
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
(1R,3aS,8R,8aS,9aR)-1,5,8-trimethyl-3a,4,6,7,8,8a,9,9a-octahydro-1H-azuleno[6,5-b]furan-2-one
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|
| SMILES |
C[C@@H]1CCC2=C(C[C@H]3[C@H](C[C@@H]12)[C@H](C(=O)O3)C)C
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|
| InChI |
InChI=1S/C15H22O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h8,10,12-14H,4-7H2,1-3H3/t8-,10-,12+,13-,14+/m1/s1
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|
| InChIKey |
LGGWYHIMEGQREQ-WLWLIVMJSA-N
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|
| Synonyms |
Dihydrocolumellarin
|
|
| CAS | NA | |
| PubChem CID | 102318012 | |
| 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: | 234.33 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.466 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.568 | MDCK Permeability: | 0.00003420 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.166 |
| 30% Bioavailability (F30%): | 0.703 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.2 | Plasma Protein Binding (PPB): | 94.33% |
| Volume Distribution (VD): | 2.478 | Fu: | 3.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.9 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.192 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.259 |
| CYP3A4-inhibitor: | 0.63 | CYP3A4-substrate: | 0.512 |
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ADMET: Excretion
| Clearance (CL): | 13.318 | Half-life (T1/2): | 0.125 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.392 |
| Drug-inuced Liver Injury (DILI): | 0.868 | AMES Toxicity: | 0.035 |
| Rat Oral Acute Toxicity: | 0.215 | Maximum Recommended Daily Dose: | 0.07 |
| Skin Sensitization: | 0.476 | Carcinogencity: | 0.424 |
| Eye Corrosion: | 0.1 | Eye Irritation: | 0.382 |
| Respiratory Toxicity: | 0.64 |
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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 | ||
| ENC003151 |  |
0.593 | D0K7LU |  |
0.315 | ||
| ENC000808 |  |
0.419 | D0S3WH |  |
0.304 | ||
| ENC002374 |  |
0.419 | D0G6AB |  |
0.253 | ||
| ENC001408 |  |
0.364 | D0W3OS |  |
0.247 | ||
| ENC001081 |  |
0.356 | D0A2AJ |  |
0.228 | ||
| ENC002272 |  |
0.353 | D0Z4ZT |  |
0.228 | ||
| ENC003682 |  |
0.343 | D0W2EK |  |
0.226 | ||
| ENC005198 |  |
0.329 | D04SFH |  |
0.223 | ||
| ENC004875 |  |
0.318 | D09WYX |  |
0.216 | ||
| ENC004874 |  |
0.318 | D0I5DS |  |
0.212 | ||