(2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide

Details

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Internal ID ad93021f-6d54-4556-9247-dd2b32dcf75a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide
SMILES (Canonical) CC1C(OC(=O)C1NC(=O)C(=CC=CC(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O[C@H]6CC[C@]78C[C@]79CC[C@@]1([C@H](CC[C@]1([C@@H]9CC[C@H]8C6(C)C)C)[C@H](C)/C=C/C=C(\C)/C(=O)NC1C(C(OC1=O)C)C)C)CO)O)O)O
InChI InChI=1S/C66H105NO27/c1-26(12-11-13-27(2)55(82)67-39-28(3)29(4)85-56(39)83)32-16-18-64(10)37-15-14-36-62(7,8)38(17-19-65(36)25-66(37,65)21-20-63(32,64)9)91-60-54(51(81)52(34(23-69)89-60)92-58-49(79)44(74)40(70)30(5)86-58)94-61-53(93-59-50(80)45(75)41(71)31(6)87-59)47(77)43(73)35(90-61)24-84-57-48(78)46(76)42(72)33(22-68)88-57/h11-13,26,28-54,57-61,68-81H,14-25H2,1-10H3,(H,67,82)/b12-11+,27-13+/t26-,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-,53-,54-,57-,58+,59+,60+,61+,63-,64+,65-,66+/m1/s1
InChI Key NJMKFBJXWPURTF-NZXFVVEUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C66H105NO27
Molecular Weight 1344.50 g/mol
Exact Mass 1343.68739707 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2E,4E,6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-(4,5-dimethyl-2-oxooxolan-3-yl)-2-methylhepta-2,4-dienamide

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 99.26% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.74% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.09% 98.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.04% 95.58%
CHEMBL2581 P07339 Cathepsin D 91.90% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.34% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.27% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.56% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.77% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.59% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.62% 97.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.56% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.33% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.15% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.03% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.69% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.64% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.62% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.62% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.50% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.26% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.07% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.92% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.13% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.90% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.81% 89.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.69% 91.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.33% 95.83%
CHEMBL340 P08684 Cytochrome P450 3A4 82.10% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.95% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 81.68% 97.78%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.27% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 81.00% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.75% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.57% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.57% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.24% 93.00%

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.
Mussaenda pubescens

Cross-Links

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PubChem 101992967
LOTUS LTS0078258
wikiData Q105180202