NPs Basic Information
|
Name |
Ueckerchalasin C
|
| Molecular Formula | C28H35NO3 | |
| IUPAC Name* |
16-benzyl-9,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatetracyclo[9.7.0.01,15.03,9]octadeca-2,4-dien-18-one
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|
| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C=C2C=C(C)CC(C)CC2(O)CC3C1O
|
|
| InChI |
InChI=1S/C28H35NO3/c1-16-10-17(2)13-27(32)15-22-25(30)19(4)18(3)24-23(12-20-8-6-5-7-9-20)29-26(31)28(22,24)14-21(27)11-16/h5-9,11,14,17-18,22-25,30,32H,4,10,12-13,15H2,1-3H3,(H,29,31)/t17-,18-,22+,23+,24+,25-,27+,28+/m1/s1
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|
| InChIKey |
INDRZZPLWRRUBO-WBIHQBGCSA-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: | 433.59 | ALogp: | 4.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 32 | QED Weighted: | 0.598 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.845 | MDCK Permeability: | 0.00004610 |
| Pgp-inhibitor: | 0.353 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.925 | Plasma Protein Binding (PPB): | 82.05% |
| Volume Distribution (VD): | 2.229 | Fu: | 12.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.566 |
| CYP2C19-inhibitor: | 0.859 | CYP2C19-substrate: | 0.851 |
| CYP2C9-inhibitor: | 0.749 | CYP2C9-substrate: | 0.58 |
| CYP2D6-inhibitor: | 0.451 | CYP2D6-substrate: | 0.553 |
| CYP3A4-inhibitor: | 0.921 | CYP3A4-substrate: | 0.739 |
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ADMET: Excretion
| Clearance (CL): | 8.607 | Half-life (T1/2): | 0.036 |
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ADMET: Toxicity
| hERG Blockers: | 0.186 | Human Hepatotoxicity (H-HT): | 0.303 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.955 | Maximum Recommended Daily Dose: | 0.853 |
| Skin Sensitization: | 0.41 | Carcinogencity: | 0.484 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC005760 |  |
0.664 | D06CWH |  |
0.270 | ||
| ENC005761 |  |
0.538 | D0V3ZA |  |
0.262 | ||
| ENC003937 |  |
0.538 | D09NNH |  |
0.262 | ||
| ENC004243 |  |
0.525 | D0SP3D |  |
0.261 | ||
| ENC004370 |  |
0.513 | D01TSI |  |
0.254 | ||
| ENC003685 |  |
0.508 | D05VQI |  |
0.252 | ||
| ENC005759 |  |
0.504 | D0IN7I |  |
0.250 | ||
| ENC004544 |  |
0.500 | D0NS6H |  |
0.250 | ||
| ENC004918 |  |
0.500 | D0TB8C |  |
0.248 | ||
| ENC003955 |  |
0.496 | D0I0DL |  |
0.244 | ||