NPs Basic Information
|
Name |
Caulivotrioloxin A
|
| Molecular Formula | C19H26O5 | |
| IUPAC Name* |
[4,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-en-1-yl]acetate
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|
| SMILES |
C=C(C#CC1=CC(OC(C)=O)C(OC)C(O)C1O)CCC=C(C)C
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|
| InChI |
InChI=1S/C19H26O5/c1-12(2)7-6-8-13(3)9-10-15-11-16(24-14(4)20)19(23-5)18(22)17(15)21/h7,11,16-19,21-22H,3,6,8H2,1-2,4-5H3/t16-,17-,18-,19-/m0/s1
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|
| InChIKey |
KERSBOSZPDIVEV-VJANTYMQSA-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: | 334.41 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.459 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.745 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.952 | 20% Bioavailability (F20%): | 0.056 |
| 30% Bioavailability (F30%): | 0.873 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.23 | Plasma Protein Binding (PPB): | 92.82% |
| Volume Distribution (VD): | 1.52 | Fu: | 3.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.071 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.386 |
| CYP2C9-inhibitor: | 0.082 | CYP2C9-substrate: | 0.148 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.232 |
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ADMET: Excretion
| Clearance (CL): | 3.717 | Half-life (T1/2): | 0.138 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.776 |
| Drug-inuced Liver Injury (DILI): | 0.905 | AMES Toxicity: | 0.262 |
| Rat Oral Acute Toxicity: | 0.18 | Maximum Recommended Daily Dose: | 0.859 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.558 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
| ENC002872 |  |
0.714 | D0X7XG |  |
0.273 | ||
| ENC004554 |  |
0.711 | D0FG6M |  |
0.220 | ||
| ENC004557 |  |
0.646 | D09SIK |  |
0.218 | ||
| ENC003298 |  |
0.581 | D0OL7F |  |
0.218 | ||
| ENC004553 |  |
0.488 | D05XQE |  |
0.216 | ||
| ENC004558 |  |
0.447 | D0H2MO |  |
0.214 | ||
| ENC004552 |  |
0.435 | D0Q0PR |  |
0.212 | ||
| ENC001719 |  |
0.324 | D09XWD |  |
0.206 | ||
| ENC001720 |  |
0.324 | D0M1PQ |  |
0.200 | ||
| ENC002153 |  |
0.308 | D0L2UN |  |
0.197 | ||