NPs Basic Information
|
Name |
Caulivotrioloxin B
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
6-(7-hydroxy-7-methyl-3-methylideneoct-5-en-1-ynyl)-3-methoxycyclohex-5-ene-1,2,4-triol
|
|
| SMILES |
C=C(C#CC1=CC(O)C(OC)C(O)C1O)CC=CC(C)(C)O
|
|
| InChI |
InChI=1S/C17H24O5/c1-11(6-5-9-17(2,3)21)7-8-12-10-13(18)16(22-4)15(20)14(12)19/h5,9-10,13-16,18-21H,1,6H2,2-4H3/b9-5+/t13-,14-,15-,16-/m0/s1
|
|
| InChIKey |
UUURJTGPTPYDOP-IFLUGFQFSA-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: | 308.37 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.453 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.95 | MDCK Permeability: | 0.00007020 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.92 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.519 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.354 | Plasma Protein Binding (PPB): | 52.73% |
| Volume Distribution (VD): | 1.017 | Fu: | 23.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.076 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.482 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.77 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.181 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 2.202 | Half-life (T1/2): | 0.33 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.6 | AMES Toxicity: | 0.348 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.859 |
| Skin Sensitization: | 0.891 | Carcinogencity: | 0.883 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC004557 |  |
0.722 | D02HYK |  |
0.198 | ||
| ENC002872 |  |
0.606 | D05BTM |  |
0.186 | ||
| ENC004553 |  |
0.568 | D05ZYM |  |
0.183 | ||
| ENC004558 |  |
0.560 | D09ANG |  |
0.179 | ||
| ENC003298 |  |
0.461 | D0T2PL |  |
0.176 | ||
| ENC004551 |  |
0.435 | D0MU9L |  |
0.176 | ||
| ENC004554 |  |
0.425 | D0Z4EI |  |
0.176 | ||
| ENC004335 |  |
0.378 | D0H2RI |  |
0.171 | ||
| ENC004334 |  |
0.378 | D07NSU |  |
0.171 | ||
| ENC002153 |  |
0.352 | D0H3KI |  |
0.171 | ||