NPs Basic Information
|
Name |
Trichocadinin C
|
| Molecular Formula | C15H16O4 | |
| IUPAC Name* |
(7R)-7-[(2S)-1-hydroxypropan-2-yl]-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-10-carboxylic acid
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|
| SMILES |
C[C@H](CO)[C@H]1CCC2=COC3=CC(=CC1=C23)C(=O)O
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|
| InChI |
InChI=1S/C15H16O4/c1-8(6-16)11-3-2-9-7-19-13-5-10(15(17)18)4-12(11)14(9)13/h4-5,7-8,11,16H,2-3,6H2,1H3,(H,17,18)/t8-,11-/m1/s1
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|
| InChIKey |
NJYGTKDUQVRJAI-LDYMZIIASA-N
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|
| Synonyms |
Trichocadinin C; CHEMBL4468541
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|
| CAS | NA | |
| PubChem CID | 145721098 | |
| ChEMBL ID | CHEMBL4468541 |
*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: | 260.28 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.884 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.824 | MDCK Permeability: | 0.00000472 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.663 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.085 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.168 | Plasma Protein Binding (PPB): | 93.76% |
| Volume Distribution (VD): | 0.377 | Fu: | 6.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.487 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.16 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.131 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.099 |
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ADMET: Excretion
| Clearance (CL): | 2.515 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.532 |
| Drug-inuced Liver Injury (DILI): | 0.965 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.596 | Maximum Recommended Daily Dose: | 0.323 |
| Skin Sensitization: | 0.251 | Carcinogencity: | 0.885 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.436 |
| Respiratory Toxicity: | 0.186 |
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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 | ||
| ENC004005 |  |
0.776 | D0P4MT |  |
0.256 | ||
| ENC004006 |  |
0.365 | D01CKY |  |
0.245 | ||
| ENC002334 |  |
0.311 | D03MGL |  |
0.235 | ||
| ENC004190 |  |
0.300 | D0C1IW |  |
0.235 | ||
| ENC004191 |  |
0.300 | D0G5UB |  |
0.228 | ||
| ENC005109 |  |
0.299 | D0YH0N |  |
0.225 | ||
| ENC005712 |  |
0.297 | D06FPQ |  |
0.224 | ||
| ENC005512 |  |
0.289 | D07UXP |  |
0.218 | ||
| ENC004186 |  |
0.286 | D05AHE |  |
0.216 | ||
| ENC003405 |  |
0.286 | D0U0KW |  |
0.213 | ||