NPs Basic Information
|
Name |
Caulivotrioloxin D
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
6-(6-hydroxy-7-methyl-3-methylideneoct-7-en-1-ynyl)-3-methoxycyclohex-5-ene-1,2,4-triol
|
|
| SMILES |
C=C(C#CC1=CC(O)C(OC)C(O)C1O)CCC(O)C(=C)C
|
|
| InChI |
InChI=1S/C17H24O5/c1-10(2)13(18)8-6-11(3)5-7-12-9-14(19)17(22-4)16(21)15(12)20/h9,13-21H,1,3,6,8H2,2,4H3/t13?,14-,15-,16-,17-/m0/s1
|
|
| InChIKey |
PPRJRFXENVGHKU-QKSACFKYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 308.37 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.443 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.092 | MDCK Permeability: | 0.00002980 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.946 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.511 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 57.19% |
| Volume Distribution (VD): | 0.997 | Fu: | 21.83% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.067 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.512 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.255 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.119 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.674 | Half-life (T1/2): | 0.23 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.327 |
| Drug-inuced Liver Injury (DILI): | 0.572 | AMES Toxicity: | 0.568 |
| Rat Oral Acute Toxicity: | 0.253 | Maximum Recommended Daily Dose: | 0.932 |
| Skin Sensitization: | 0.88 | Carcinogencity: | 0.821 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.977 |
——————————————————————————————————————————
*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 | ||
| ENC004554 |  |
0.722 | D02HYK |  |
0.221 | ||
| ENC002872 |  |
0.676 | D05ZYM |  |
0.198 | ||
| ENC004558 |  |
0.671 | D02RQU |  |
0.188 | ||
| ENC004552 |  |
0.568 | D0HR8Z |  |
0.181 | ||
| ENC003298 |  |
0.542 | D06BQU |  |
0.177 | ||
| ENC004551 |  |
0.488 | D0MU9L |  |
0.176 | ||
| ENC004557 |  |
0.442 | D0Z4EI |  |
0.176 | ||
| ENC002153 |  |
0.371 | D0D0ZD |  |
0.173 | ||
| ENC004334 |  |
0.314 | D05ZTH |  |
0.171 | ||
| ENC004335 |  |
0.314 | D0Q0EX |  |
0.171 | ||