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(12E,16E,28E)-31-[6-[6-[4,5-dihydroxy-6-[(3E,8E,10E)-1,2,7,12-tetrahydroxyheptadeca-3,8,10,16-tetraenyl]oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-21,28-dimethylhentriaconta-12,16,28-triene-1,2,6,10,14,19,20,22,23,25,30,31-dodecol

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 5914229e-a6a6-4876-a44a-b69b2357e29c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (12E,16E,28E)-31-[6-[6-[4,5-dihydroxy-6-[(3E,8E,10E)-1,2,7,12-tetrahydroxyheptadeca-3,8,10,16-tetraenyl]oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-21,28-dimethylhentriaconta-12,16,28-triene-1,2,6,10,14,19,20,22,23,25,30,31-dodecol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H116O25/c1-5-6-7-17-42(69)18-8-9-19-43(70)20-11-13-29-51(78)61(86)66-64(89)55(82)37-57(92-66)65(90)58(83)40(3)31-33-49(76)56-36-54(81)63(88)67(91-56)62(87)52(79)34-39(2)30-32-47(74)35-53(80)60(85)41(4)59(84)50(77)28-12-10-21-44(71)22-14-23-45(72)24-15-25-46(73)26-16-27-48(75)38-68/h5,8-10,12-14,18-19,22,29,34,41-90H,1,3,6-7,11,15-17,20-21,23-28,30-33,35-38H2,2,4H3/b12-10+,18-8+,19-9+,22-14+,29-13+,39-34+
InChI Key HCOHLCJZNZMUER-AREKWKBBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C67H116O25
Molecular Weight 1321.60 g/mol
Exact Mass 1320.78056918 g/mol
Topological Polar Surface Area (TPSA) 484.00 Ų
XlogP -0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (12E,16E,28E)-31-[6-[6-[4,5-dihydroxy-6-[(3E,8E,10E)-1,2,7,12-tetrahydroxyheptadeca-3,8,10,16-tetraenyl]oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-21,28-dimethylhentriaconta-12,16,28-triene-1,2,6,10,14,19,20,22,23,25,30,31-dodecol

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 97.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.44% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 96.31% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.82% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.73% 98.75%
CHEMBL2581 P07339 Cathepsin D 92.89% 98.95%
CHEMBL206 P03372 Estrogen receptor alpha 91.08% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.04% 85.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.07% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.02% 96.47%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 88.98% 97.47%
CHEMBL242 Q92731 Estrogen receptor beta 88.63% 98.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.55% 99.17%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 88.37% 82.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.98% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.55% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.50% 97.29%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.47% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.38% 90.71%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.27% 87.16%
CHEMBL3401 O75469 Pregnane X receptor 85.91% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.57% 82.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 85.46% 92.38%
CHEMBL226 P30542 Adenosine A1 receptor 85.34% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.91% 95.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.68% 92.32%
CHEMBL2885 P07451 Carbonic anhydrase III 84.46% 87.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.36% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.25% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.79% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.79% 95.58%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.75% 92.88%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.68% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.54% 92.94%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.51% 92.78%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.44% 92.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.44% 85.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.19% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.07% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 81.71% 91.19%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.65% 95.93%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.61% 96.03%
CHEMBL237 P41145 Kappa opioid receptor 80.88% 98.10%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.44% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.42% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.41% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.03% 91.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10510617
LOTUS LTS0034942
wikiData Q105155977