9,15-Dihydroxyheptadec-16-en-11,13-diyn-8-yl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Details

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Internal ID 7224f39e-5062-4156-ab3e-45b2ef7e19f1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O
SMILES (Isomeric) CCCCCCCC(C(CC#CC#CC(C=C)O)O)OC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI InChI=1S/C65H100O21/c1-10-12-13-14-18-21-39(38(69)20-17-15-16-19-35(68)11-2)80-55(78)53-49(74)50(75)54(85-56-51(76)47(72)45(70)40(33-66)81-56)58(84-53)83-44-25-26-62(7)42(61(44,5)6)24-27-64(9)43(62)23-22-36-37-32-60(3,4)28-30-65(37,31-29-63(36,64)8)59(79)86-57-52(77)48(73)46(71)41(34-67)82-57/h11,22,35,37-54,56-58,66-77H,2,10,12-14,18,20-21,23-34H2,1,3-9H3
InChI Key ZFISZYZPHSICQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H100O21
Molecular Weight 1217.50 g/mol
Exact Mass 1216.67571019 g/mol
Topological Polar Surface Area (TPSA) 342.00 Ų
XlogP 7.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,15-Dihydroxyheptadec-16-en-11,13-diyn-8-yl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.13% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.20% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.71% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.80% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.74% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.81% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 92.26% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.72% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.45% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.15% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.03% 91.81%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.43% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.28% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.58% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.54% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 88.50% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.42% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 85.66% 98.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.50% 92.88%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.86% 97.36%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.97% 94.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.23% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.99% 94.33%
CHEMBL233 P35372 Mu opioid receptor 82.63% 97.93%
CHEMBL2514 O95665 Neurotensin receptor 2 82.21% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.56% 96.90%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.09% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.05% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.90% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.63% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.33% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.25% 92.62%

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.
Panax ginseng

Cross-Links

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PubChem 73114888
LOTUS LTS0130608
wikiData Q105374209