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2-[[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-[[(1S,2R,7S,10R,11R,14R,15S,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-6-methyloxan-3-yl]oxyoxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID b41b7bdd-1784-4452-a29e-1559d21a110b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-[[(1S,2R,7S,10R,11R,14R,15S,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-6-methyloxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C4CCC5C6C(CC(OC67CC5(C4(CCC3C2(C)C)C)CO7)C=C(C)C)(C)O)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5[C@H]6[C@@](CC(O[C@@]67C[C@]5([C@@]4(CCC3C2(C)C)C)CO7)C=C(C)C)(C)O)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-52-46(40(68)34(62)24(3)77-52)83-49-42(70)39(67)37(65)30(79-49)20-75-51-45(36(64)28(61)19-74-51)82-50-43(71)44(38(66)29(17-59)78-50)81-48-41(69)35(63)27(60)18-73-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24?,25?,26-,27?,28?,29?,30?,31?,32-,33+,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47+,48?,49?,50?,51?,52?,54+,55-,56+,57+,58+/m1/s1
InChI Key WVNDVGFNORPJTO-YOXJUJNFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O26
Molecular Weight 1207.30 g/mol
Exact Mass 1206.60333310 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP -1.60

Synonyms

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AKOS032962046
NSC-708927

2D Structure

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2D Structure of 2-[[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-[[(1S,2R,7S,10R,11R,14R,15S,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-6-methyloxan-3-yl]oxyoxane-3,4,5-triol

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.75% 95.93%
CHEMBL325 Q13547 Histone deacetylase 1 96.52% 95.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.44% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 96.35% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.75% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.94% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.43% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.92% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.67% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.49% 91.24%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.00% 97.86%
CHEMBL221 P23219 Cyclooxygenase-1 87.81% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.47% 89.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.36% 97.47%
CHEMBL2581 P07339 Cathepsin D 87.33% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.76% 100.00%
CHEMBL4072 P07858 Cathepsin B 86.58% 93.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.27% 98.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.77% 89.05%
CHEMBL3589 P55263 Adenosine kinase 85.58% 98.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.18% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.26% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.09% 85.30%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.75% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.33% 94.00%
CHEMBL3524 P56524 Histone deacetylase 4 82.09% 92.97%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.90% 99.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.85% 95.58%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 81.71% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.20% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.19% 89.44%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.11% 92.32%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.02% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.84% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.75% 96.90%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.23% 97.53%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.21% 95.36%

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.
Ziziphus jujuba
Ziziphus jujuba var. spinosa
Ziziphus lotus

Cross-Links

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PubChem 11970115
LOTUS LTS0206797
wikiData Q105313619