NPs Basic Information
|
Name |
Caulivotrioloxin E
|
| Molecular Formula | C19H26O6 | |
| IUPAC Name* |
[4,5-dihydroxy-3-(6-hydroxy-7-methyl-3-methylideneoct-7-en-1-ynyl)-6-methoxycyclohex-2-en-1-yl]acetate
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| SMILES |
C=C(C#CC1=CC(OC(C)=O)C(OC)C(O)C1O)CCC(O)C(=C)C
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|
| InChI |
InChI=1S/C19H26O6/c1-11(2)15(21)9-7-12(3)6-8-14-10-16(25-13(4)20)19(24-5)18(23)17(14)22/h10,15-19,21-23H,1,3,7,9H2,2,4-5H3/t15?,16-,17-,18-,19-/m0/s1
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|
| InChIKey |
ZBTKVOXQUHLONV-WNBKYALVSA-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: | 350.41 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.379 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.047 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.973 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.846 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 56.89% |
| Volume Distribution (VD): | 1.028 | Fu: | 30.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.058 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.355 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.201 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.242 |
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ADMET: Excretion
| Clearance (CL): | 2.275 | Half-life (T1/2): | 0.255 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.571 |
| Drug-inuced Liver Injury (DILI): | 0.766 | AMES Toxicity: | 0.196 |
| Rat Oral Acute Toxicity: | 0.243 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.737 | Carcinogencity: | 0.835 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC004553 |  |
0.722 | D02RQU |  |
0.205 | ||
| ENC004551 |  |
0.711 | D09SIK |  |
0.204 | ||
| ENC004557 |  |
0.610 | D0OL7F |  |
0.204 | ||
| ENC002872 |  |
0.544 | D09MPU |  |
0.197 | ||
| ENC004558 |  |
0.488 | D0X7XG |  |
0.196 | ||
| ENC003298 |  |
0.434 | D02HYK |  |
0.195 | ||
| ENC004552 |  |
0.425 | D0H2MO |  |
0.193 | ||
| ENC002153 |  |
0.300 | D0O5NK |  |
0.190 | ||
| ENC004335 |  |
0.287 | D0P2IW |  |
0.189 | ||
| ENC004334 |  |
0.287 | D0T6WT |  |
0.183 | ||