NPs Basic Information
|
Name |
cytochalasin J1
|
| Molecular Formula | C29H39NO4 | |
| IUPAC Name* |
16-benzyl-2,12-dihydroxy-5-methoxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one
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|
| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(O)C=CC(C)(OC)CC(C)CC=CC3C1O
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| InChI |
InChI=1S/C29H39NO4/c1-18-10-9-13-22-26(32)20(3)19(2)25-23(16-21-11-7-6-8-12-21)30-27(33)29(22,25)24(31)14-15-28(4,17-18)34-5/h6-9,11-15,18-19,22-26,31-32H,3,10,16-17H2,1-2,4-5H3,(H,30,33)/b13-9+,15-14+/t18-,19+,22-,23-,24+,25-,26+,28-,29+/m0/s1
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|
| InChIKey |
LIZLHKYMYYPMJW-DMFFLRLSSA-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: | 465.63 | ALogp: | 3.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.575 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.889 | MDCK Permeability: | 0.00010988 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.162 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.951 | Plasma Protein Binding (PPB): | 91.27% |
| Volume Distribution (VD): | 1.856 | Fu: | 8.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.589 |
| CYP2C19-inhibitor: | 0.139 | CYP2C19-substrate: | 0.815 |
| CYP2C9-inhibitor: | 0.139 | CYP2C9-substrate: | 0.248 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.378 |
| CYP3A4-inhibitor: | 0.919 | CYP3A4-substrate: | 0.592 |
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ADMET: Excretion
| Clearance (CL): | 9.176 | Half-life (T1/2): | 0.026 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.827 | Maximum Recommended Daily Dose: | 0.592 |
| Skin Sensitization: | 0.029 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.945 |
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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 | ||
 |
D06CWH |  |
0.270 | ||||
|
D0I0DL |  |
0.244 | ||||
|
D05VQI |  |
0.242 | ||||
|
D0IN7I |  |
0.241 | ||||
|
D0SP3D |  |
0.240 | ||||
|
D0V3ZA |  |
0.240 | ||||
|
D0D7KC |  |
0.240 | ||||
|
D09NNH |  |
0.233 | ||||
|
D01TSI |  |
0.233 | ||||
|
D0H6TP |  |
0.232 | ||||