NPs Basic Information
|
Name |
Cristatumin D
|
| Molecular Formula | C19H21N3O4 | |
| IUPAC Name* |
methyl (Z)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-(oxamoylamino)prop-2-enoate
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|
| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C(/C(=O)OC)\NC(=O)C(=O)N
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|
| InChI |
InChI=1S/C19H21N3O4/c1-5-19(2,3)15-12(11-8-6-7-9-13(11)21-15)10-14(18(25)26-4)22-17(24)16(20)23/h5-10,21H,1H2,2-4H3,(H2,20,23)(H,22,24)/b14-10-
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|
| InChIKey |
WMAYXXXLOKRQKS-UVTDQMKNSA-N
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|
| Synonyms |
Cristatumin D; CHEMBL2048728
|
|
| CAS | NA | |
| PubChem CID | 70684150 | |
| ChEMBL ID | CHEMBL2048728 |
*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: | 355.4 | ALogp: | 3.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 114.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.33 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.881 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.63 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.55 | Plasma Protein Binding (PPB): | 90.33% |
| Volume Distribution (VD): | 0.41 | Fu: | 4.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.905 | CYP1A2-substrate: | 0.881 |
| CYP2C19-inhibitor: | 0.774 | CYP2C19-substrate: | 0.103 |
| CYP2C9-inhibitor: | 0.439 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.218 | CYP2D6-substrate: | 0.744 |
| CYP3A4-inhibitor: | 0.798 | CYP3A4-substrate: | 0.464 |
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ADMET: Excretion
| Clearance (CL): | 2.324 | Half-life (T1/2): | 0.525 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.323 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.164 |
| Rat Oral Acute Toxicity: | 0.692 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.282 | Carcinogencity: | 0.063 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC002214 |  |
0.541 | D0J1MI |  |
0.267 | ||
| ENC002459 |  |
0.454 | D0H5MB |  |
0.263 | ||
| ENC001957 |  |
0.447 | D04OSE |  |
0.257 | ||
| ENC005569 |  |
0.447 | D0W7WC |  |
0.254 | ||
| ENC004237 |  |
0.444 | D08GJO |  |
0.252 | ||
| ENC004232 |  |
0.439 | D0BV3J |  |
0.252 | ||
| ENC002717 |  |
0.438 | D01JGV |  |
0.250 | ||
| ENC002446 |  |
0.432 | D0U7GP |  |
0.250 | ||
| ENC004927 |  |
0.427 | D05QHL |  |
0.248 | ||
| ENC004234 |  |
0.424 | D07ONP |  |
0.247 | ||