NPs Basic Information
|
Name |
Caulivotrioloxin F
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
6-(8-hydroxy-7-methyl-3-methylideneoct-1-ynyl)-3-methoxycyclohex-5-ene-1,2,4-triol
|
|
| SMILES |
C=C(C#CC1=CC(O)C(OC)C(O)C1O)CCCC(C)CO
|
|
| InChI |
InChI=1S/C17H26O5/c1-11(5-4-6-12(2)10-18)7-8-13-9-14(19)17(22-3)16(21)15(13)20/h9,12,14-21H,1,4-6,10H2,2-3H3/t12?,14-,15-,16-,17-/m0/s1
|
|
| InChIKey |
FAVNYPMHWYGIOT-UVUQOUOTSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 310.39 | ALogp: | 0.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.544 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.005 | MDCK Permeability: | 0.00017537 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.926 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.091 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.192 | Plasma Protein Binding (PPB): | 68.23% |
| Volume Distribution (VD): | 0.882 | Fu: | 10.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.091 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.337 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.194 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.114 |
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ADMET: Excretion
| Clearance (CL): | 3.32 | Half-life (T1/2): | 0.268 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.81 | AMES Toxicity: | 0.641 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.837 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.649 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.97 |
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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 |  |
0.671 | D0HR8Z |  |
0.238 | ||
| ENC002872 |  |
0.620 | D02HYK |  |
0.208 | ||
| ENC004552 |  |
0.560 | D04ZTY |  |
0.205 | ||
| ENC003298 |  |
0.493 | D05ZTH |  |
0.202 | ||
| ENC004554 |  |
0.488 | D0ZI4H |  |
0.200 | ||
| ENC004551 |  |
0.447 | D0D0ZD |  |
0.200 | ||
| ENC004557 |  |
0.404 | D0C6NM |  |
0.197 | ||
| ENC002153 |  |
0.347 | D02RQU |  |
0.197 | ||
| ENC004335 |  |
0.295 | D05ZYM |  |
0.195 | ||
| ENC004334 |  |
0.295 | D0MU9L |  |
0.189 | ||