[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate

Details

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Internal ID 2cc75773-275c-477f-9ca9-97e3b8fce41b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate
SMILES (Canonical) CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)OC(=O)C)C)O2)C(=C)C
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C)C)O2)C(=C)C
InChI InChI=1S/C37H56O9/c1-18(2)27-22-15-19(3)29-33(7)13-14-36-17-35(36)12-11-25(44-30-28(43-20(4)38)26(40)21(39)16-42-30)32(5,6)23(35)9-10-24(36)34(33,8)31(41)37(29,45-22)46-27/h19,21-31,39-41H,1,9-17H2,2-8H3/t19-,21-,22-,23+,24+,25+,26+,27-,28-,29-,30+,31-,33-,34-,35-,36+,37+/m1/s1
InChI Key SGRPEASUEYQPFC-LQQNVQPXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H56O9
Molecular Weight 644.80 g/mol
Exact Mass 644.39243336 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 98.02% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.92% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.09% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 94.29% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.33% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.96% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.90% 82.69%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.13% 92.88%
CHEMBL325 Q13547 Histone deacetylase 1 89.78% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.16% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.91% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.12% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.94% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.90% 89.34%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.70% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.58% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.18% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 85.48% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.78% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.76% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.41% 95.56%
CHEMBL2581 P07339 Cathepsin D 83.79% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.47% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.17% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.39% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.54% 95.71%
CHEMBL1951 P21397 Monoamine oxidase A 80.80% 91.49%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.61% 89.50%

Plants that contains it

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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.
Actaea vaginata
Taxus cuspidata

Cross-Links

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PubChem 162870505
LOTUS LTS0078686
wikiData Q105166543