2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol

Details

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Internal ID 9ead1c32-9982-4496-89af-044a18b856cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2(CCCC3(C2CCC(C3CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)O)(C)O)C)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2(CCCC3(C2CCC(C3CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)O)(C)O)C)C)O)O)O
InChI InChI=1S/C32H56O12/c1-7-30(4,44-28-26(39)24(37)22(35)18(15-33)43-28)13-9-20-31(5)12-8-11-29(3,19(31)10-14-32(20,6)40)16-41-27-25(38)23(36)21(34)17(2)42-27/h7,17-28,33-40H,1,8-16H2,2-6H3
InChI Key RHBPRZNGOVTCFW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56O12
Molecular Weight 632.80 g/mol
Exact Mass 632.37717722 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.92% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.08% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 94.01% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 93.89% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 93.77% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.60% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 93.07% 97.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.38% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.49% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.32% 98.95%
CHEMBL233 P35372 Mu opioid receptor 89.06% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.86% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.32% 96.21%
CHEMBL259 P32245 Melanocortin receptor 4 88.19% 95.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.33% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 87.06% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.50% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.77% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.14% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.81% 97.36%
CHEMBL3524 P56524 Histone deacetylase 4 84.58% 92.97%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.44% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 83.77% 99.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.36% 89.05%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.94% 95.83%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.99% 97.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.50% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.01% 91.03%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.95% 98.46%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.59% 100.00%

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.
Sticherus quadripartitus

Cross-Links

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PubChem 162993006
LOTUS LTS0074889
wikiData Q105236258