NPs Basic Information
|
Name |
Cristatumin A
|
| Molecular Formula | C19H21N3O3 | |
| IUPAC Name* |
(3S,6Z)-3-(hydroxymethyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
|
|
| SMILES |
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N[C@H](C(=O)N3)CO
|
|
| InChI |
InChI=1S/C19H21N3O3/c1-4-19(2,3)16-12(11-7-5-6-8-13(11)20-16)9-14-17(24)22-15(10-23)18(25)21-14/h4-9,15,20,23H,1,10H2,2-3H3,(H,21,25)(H,22,24)/b14-9-/t15-/m0/s1
|
|
| InChIKey |
QIODLACTMHCZRD-MZLJFPOFSA-N
|
|
| Synonyms |
Cristatumin A; CHEMBL2048726
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|
| CAS | NA | |
| PubChem CID | 70682034 | |
| ChEMBL ID | CHEMBL2048726 |
*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: | 339.4 | ALogp: | 2.8 |
| HBD: | 4 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.508 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.143 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.29 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.796 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 97.17% |
| Volume Distribution (VD): | 0.453 | Fu: | 2.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.173 | CYP1A2-substrate: | 0.577 |
| CYP2C19-inhibitor: | 0.169 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.306 | CYP2C9-substrate: | 0.668 |
| CYP2D6-inhibitor: | 0.347 | CYP2D6-substrate: | 0.337 |
| CYP3A4-inhibitor: | 0.582 | CYP3A4-substrate: | 0.65 |
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ADMET: Excretion
| Clearance (CL): | 3.197 | Half-life (T1/2): | 0.927 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.356 |
| Drug-inuced Liver Injury (DILI): | 0.978 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.712 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.127 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.983 |
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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 | ||
| ENC004926 |  |
0.846 | D01PZD |  |
0.304 | ||
| ENC004927 |  |
0.802 | D0W7WC |  |
0.267 | ||
| ENC005569 |  |
0.800 | D0E3SH |  |
0.252 | ||
| ENC001957 |  |
0.800 | D0Y7RW |  |
0.247 | ||
| ENC002717 |  |
0.691 | D05EPM |  |
0.247 | ||
| ENC002459 |  |
0.647 | D0U7GK |  |
0.245 | ||
| ENC004928 |  |
0.636 | D05MQK |  |
0.244 | ||
| ENC004932 |  |
0.632 | D08UMH |  |
0.242 | ||
| ENC002925 |  |
0.632 | D08VRO |  |
0.236 | ||
| ENC002446 |  |
0.588 | D03GET |  |
0.235 | ||