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17-[2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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 f86c8e02-2c54-4699-a059-eb9ebf623e22
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 17-[2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CCCCOC1C(CC(O1)C=C(C)C)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C=O)C)C)O
SMILES (Isomeric) CCCCOC1C(CC(O1)C=C(C)C)(C2CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C=O)C)C)O
InChI InChI=1S/C50H82O17/c1-9-10-19-60-45-50(59,21-27(64-45)20-25(2)3)29-13-16-47(7)28(29)11-12-33-48(47,8)17-14-32-46(5,6)34(15-18-49(32,33)24-51)65-44-41(67-43-39(58)37(56)35(54)26(4)63-43)40(31(53)23-62-44)66-42-38(57)36(55)30(52)22-61-42/h20,24,26-45,52-59H,9-19,21-23H2,1-8H3
InChI Key HUWGJMPWQLVCQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O17
Molecular Weight 955.20 g/mol
Exact Mass 954.55520114 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 3.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[2-butoxy-3-hydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.15% 97.25%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.97% 97.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.17% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.25% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.16% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.72% 96.77%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.71% 92.86%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 91.30% 95.52%
CHEMBL255 P29275 Adenosine A2b receptor 89.93% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.77% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.42% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.34% 95.93%
CHEMBL2581 P07339 Cathepsin D 89.13% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.02% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.88% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.86% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.64% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.42% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.93% 89.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.71% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.65% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.15% 97.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.99% 97.14%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.98% 97.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.81% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.61% 91.03%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.33% 95.71%
CHEMBL240 Q12809 HERG 83.25% 89.76%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.09% 94.33%
CHEMBL259 P32245 Melanocortin receptor 4 83.05% 95.38%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 83.04% 91.83%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.61% 97.36%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.57% 80.78%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.55% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.42% 95.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.13% 92.78%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.12% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.95% 93.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.73% 92.98%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.66% 100.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.65% 85.83%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.47% 80.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.41% 97.50%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.83% 86.67%
CHEMBL1951 P21397 Monoamine oxidase A 80.28% 91.49%
CHEMBL5255 O00206 Toll-like receptor 4 80.27% 92.50%

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.
Gynostemma pentaphyllum

Cross-Links

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PubChem 75993225
LOTUS LTS0077680
wikiData Q105034084