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(1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

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 5748164e-3ca1-42ec-b209-017b6b58b2a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CCC67C5(CC(=O)C6C(OC7=O)(C)CCCC(C)C)C)C)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=CC[C@@]67[C@]5(CC(=O)[C@@H]6[C@](OC7=O)(C)CCCC(C)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O
InChI InChI=1S/C66H106O32/c1-25(2)11-10-16-65(8)54-29(71)19-64(7)28-12-13-35-62(4,5)36(15-17-63(35,6)27(28)14-18-66(54,64)61(84)98-65)93-60-53(41(76)34(24-86-60)92-57-47(82)51(39(74)32(22-69)89-57)95-56-44(79)42(77)37(72)30(20-67)88-56)97-55-45(80)43(78)49(26(3)87-55)94-59-48(83)52(40(75)33(23-70)91-59)96-58-46(81)50(85-9)38(73)31(21-68)90-58/h14,25-26,28,30-60,67-70,72-83H,10-13,15-24H2,1-9H3/t26-,28-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,63-,64+,65+,66-/m1/s1
InChI Key RYTKQFYVSGDKJI-YTFQWDCWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C66H106O32
Molecular Weight 1411.50 g/mol
Exact Mass 1410.6667212 g/mol
Topological Polar Surface Area (TPSA) 487.00 Ų
XlogP -2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5S,6S,9S,13S,16S,18R)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

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 98.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.04% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.42% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.07% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.59% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.38% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 88.53% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 88.50% 97.79%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 88.27% 92.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.00% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.08% 97.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.85% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.36% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.06% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.91% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.65% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.63% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.31% 95.83%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.30% 95.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.12% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.64% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.15% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.46% 97.14%
CHEMBL290 Q13370 Phosphodiesterase 3B 81.53% 94.00%
CHEMBL5028 O14672 ADAM10 81.37% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.09% 97.33%
CHEMBL1871 P10275 Androgen Receptor 80.61% 96.43%

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 101383045
LOTUS LTS0145699
wikiData Q105248133