NPs Basic Information
|
Name |
Caulivotrioloxin C
|
| Molecular Formula | C19H26O6 | |
| IUPAC Name* |
[4,5-dihydroxy-3-(7-hydroxy-7-methyl-3-methylideneoct-5-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)CC=CC(C)(C)O
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|
| InChI |
InChI=1S/C19H26O6/c1-12(7-6-10-19(3,4)23)8-9-14-11-15(25-13(2)20)18(24-5)17(22)16(14)21/h6,10-11,15-18,21-23H,1,7H2,2-5H3/b10-6+/t15-,16-,17-,18-/m0/s1
|
|
| InChIKey |
PMTIHTVDYXCLLH-UAAMPJFFSA-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: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.393 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00005370 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.943 | 20% Bioavailability (F20%): | 0.253 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.31 | Plasma Protein Binding (PPB): | 50.96% |
| Volume Distribution (VD): | 0.995 | Fu: | 31.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.06 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.294 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.348 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.15 |
| CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 1.997 | Half-life (T1/2): | 0.396 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.786 | AMES Toxicity: | 0.075 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.853 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.895 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.972 |
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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 | ||
| ENC004552 |  |
0.722 | D02HYK |  |
0.195 | ||
| ENC004551 |  |
0.646 | D0E9KA |  |
0.194 | ||
| ENC004554 |  |
0.610 | D0H2MO |  |
0.193 | ||
| ENC002872 |  |
0.488 | D09ANG |  |
0.186 | ||
| ENC004553 |  |
0.442 | D09MPU |  |
0.186 | ||
| ENC004558 |  |
0.404 | D05BTM |  |
0.184 | ||
| ENC003298 |  |
0.384 | D0OL7F |  |
0.183 | ||
| ENC004334 |  |
0.344 | D09SIK |  |
0.183 | ||
| ENC004335 |  |
0.344 | D0FG6M |  |
0.180 | ||
| ENC004337 |  |
0.316 | D05ZYM |  |
0.180 | ||