NPs Basic Information
|
Name |
Trichocadinin B
|
| Molecular Formula | C15H16O3 | |
| IUPAC Name* |
(7R)-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid
|
|
| SMILES |
CC(C)[C@H]1CCC2=COC3=CC(=CC1=C23)C(=O)O
|
|
| InChI |
InChI=1S/C15H16O3/c1-8(2)11-4-3-9-7-18-13-6-10(15(16)17)5-12(11)14(9)13/h5-8,11H,3-4H2,1-2H3,(H,16,17)/t11-/m1/s1
|
|
| InChIKey |
FHHBRHPDGKEYIF-LLVKDONJSA-N
|
|
| Synonyms |
Trichocadinin B; CHEMBL4459112
|
|
| CAS | NA | |
| PubChem CID | 145721094 | |
| ChEMBL ID | CHEMBL4459112 |
*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: | 244.28 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.846 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.685 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.693 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.055 | Plasma Protein Binding (PPB): | 98.04% |
| Volume Distribution (VD): | 0.382 | Fu: | 1.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.125 | CYP1A2-substrate: | 0.834 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.547 | CYP2C9-substrate: | 0.13 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.086 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.14 |
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ADMET: Excretion
| Clearance (CL): | 1.723 | Half-life (T1/2): | 0.823 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.652 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.733 | Maximum Recommended Daily Dose: | 0.807 |
| Skin Sensitization: | 0.244 | Carcinogencity: | 0.591 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.509 |
| Respiratory Toxicity: | 0.665 |
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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 | ||
| ENC004009 |  |
0.776 | D01CKY |  |
0.266 | ||
| ENC004006 |  |
0.463 | D0P4MT |  |
0.265 | ||
| ENC001823 |  |
0.379 | D0G5UB |  |
0.264 | ||
| ENC004190 |  |
0.347 | D06FPQ |  |
0.232 | ||
| ENC004191 |  |
0.347 | D0DJ1B |  |
0.228 | ||
| ENC005109 |  |
0.313 | D09PJX |  |
0.226 | ||
| ENC002065 |  |
0.310 | D0N0RU |  |
0.224 | ||
| ENC001822 |  |
0.300 | D0T7ZQ |  |
0.223 | ||
| ENC005512 |  |
0.300 | D0A5SE |  |
0.222 | ||
| ENC001821 |  |
0.300 | D0R2OA |  |
0.222 | ||