14,20-Dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one
Internal ID | 0e0b9462-b457-4c4d-be35-961cd79a0ae8 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
IUPAC Name | 14,20-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one |
SMILES (Canonical) | CC(C)CCC(C(C)C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC5C(C4)OC(O5)(C)C)C)O)C)O)O |
SMILES (Isomeric) | CC(C)CCC(C(C)C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC5C(C4)OC(O5)(C)C)C)O)C)O)O |
InChI | InChI=1S/C30H48O6/c1-16(2)8-9-21(31)17(3)18-10-11-30(34)20-12-22(32)19-13-24-25(36-27(4,5)35-24)15-28(19,6)26(20)23(33)14-29(18,30)7/h12,16-19,21,23-26,31,33-34H,8-11,13-15H2,1-7H3 |
InChI Key | XYTZXEVAVMSUGS-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H48O6 |
Molecular Weight | 504.70 g/mol |
Exact Mass | 504.34508925 g/mol |
Topological Polar Surface Area (TPSA) | 96.20 Ų |
XlogP | 3.50 |
There are no found synonyms. |
![2D Structure of 14,20-Dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one 2D Structure of 14,20-Dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/d8e67ab0-8534-11ee-948a-65527bdae15e.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.75% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.64% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.06% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.36% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.48% | 82.69% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.09% | 94.78% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.83% | 100.00% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.58% | 93.99% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.18% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.84% | 90.17% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.55% | 90.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.58% | 98.05% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.51% | 95.93% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.37% | 92.62% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.18% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Vitex polygama |
PubChem | 162942302 |
LOTUS | LTS0273182 |
wikiData | Q105344667 |