NPs Basic Information
|
Name |
Trichalasin C
|
| Molecular Formula | C24H35NO6 | |
| IUPAC Name* |
6,7,13-trihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
|
|
| SMILES |
CC1=CC2C(O)C(C)=C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CC(O)C(O)CC1
|
|
| InChI |
InChI=1S/C24H35NO6/c1-12(2)10-17-21-14(4)15(5)22(29)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(30)25-17/h8-9,11-12,16-19,21-22,26-27,29H,6-7,10H2,1-5H3,(H,25,30)/b9-8+,13-11+/t16-,17-,18+,19-,21-,22+,24+/m0/s1
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|
| InChIKey |
GSLLJUUOSMHTKJ-XZSALJGRSA-N
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|
| Synonyms |
NA
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|
| 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: | 433.55 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.393 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.86 | MDCK Permeability: | 0.00003910 |
| Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.985 |
| Human Intestinal Absorption (HIA): | 0.1 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 86.59% |
| Volume Distribution (VD): | 0.617 | Fu: | 9.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.291 | CYP2C19-substrate: | 0.411 |
| CYP2C9-inhibitor: | 0.136 | CYP2C9-substrate: | 0.286 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.113 |
| CYP3A4-inhibitor: | 0.728 | CYP3A4-substrate: | 0.285 |
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ADMET: Excretion
| Clearance (CL): | 13.782 | Half-life (T1/2): | 0.049 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.852 |
| Drug-inuced Liver Injury (DILI): | 0.371 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.227 | Maximum Recommended Daily Dose: | 0.772 |
| Skin Sensitization: | 0.091 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.07 |
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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 | ||
| ENC004242 |  |
0.563 | D0P1FO |  |
0.235 | ||
| ENC002049 |  |
0.491 | D0W2EK |  |
0.221 | ||
| ENC005136 |  |
0.464 | D0D2TN |  |
0.219 | ||
| ENC002161 |  |
0.463 | D0R2KF |  |
0.218 | ||
| ENC005810 |  |
0.451 | D06YFA |  |
0.217 | ||
| ENC002174 |  |
0.439 | D06WTZ |  |
0.216 | ||
| ENC001855 |  |
0.438 | D02JNM |  |
0.213 | ||
| ENC002636 |  |
0.412 | D09WYX |  |
0.213 | ||
| ENC003740 |  |
0.407 | D0K7LU |  |
0.211 | ||
| ENC004462 |  |
0.400 | D0I5DS |  |
0.209 | ||