NPs Basic Information
|
Name |
19,20-epoxycytochalasins D
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| Molecular Formula | C30H37NO7 | |
| IUPAC Name* |
(17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl)acetate
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| SMILES |
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(C=CCC(C)C(=O)C(C)(O)C2OC2C3OC(C)=O)C1O
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| InChI |
InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-16,20-24,26-27,33,36H,3,10,14H2,1-2,4-5H3,(H,31,35)/b13-9+/t15-,16+,20-,21-,22-,23+,24+,26+,27+,29-,30-/m0/s1
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| InChIKey |
WHJRAYUHVRYTTH-MQQXPATASA-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: | 523.63 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 125.5 | Aromatic Rings: | 5 |
| Heavy Atoms: | 38 | QED Weighted: | 0.316 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.051 | MDCK Permeability: | 0.00005900 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.187 |
| Human Intestinal Absorption (HIA): | 0.248 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.503 | Plasma Protein Binding (PPB): | 76.60% |
| Volume Distribution (VD): | 1.933 | Fu: | 22.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.315 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.065 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.798 | CYP3A4-substrate: | 0.458 |
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ADMET: Excretion
| Clearance (CL): | 7.937 | Half-life (T1/2): | 0.024 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.493 |
| Drug-inuced Liver Injury (DILI): | 0.912 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.976 | Maximum Recommended Daily Dose: | 0.603 |
| Skin Sensitization: | 0.015 | Carcinogencity: | 0.335 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.799 |
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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 | ||
 |
D0V3ZA |  |
0.261 | ||||
|
D0SP3D |  |
0.261 | ||||
|
D0W7RJ |  |
0.255 | ||||
|
D0D4YZ |  |
0.255 | ||||
|
D01TSI |  |
0.254 | ||||
|
D09NNH |  |
0.254 | ||||
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D06CWH |  |
0.253 | ||||
|
D0R1BD |  |
0.246 | ||||
|
D0TB8C |  |
0.240 | ||||
|
D01XDL |  |
0.239 | ||||