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2-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol

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 58588e17-1f9f-4c46-a08e-9859b63b55a2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O
InChI InChI=1S/C39H64O14/c1-17(16-49-35-33(46)32(45)30(43)26(15-40)51-35)8-11-39(48)18(2)28-25(53-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)52-36-34(47)31(44)29(42)19(3)50-36/h6,17-19,21-36,40-48H,7-16H2,1-5H3
InChI Key OTZUXOLUVOWNBX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O14
Molecular Weight 756.90 g/mol
Exact Mass 756.42960671 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6,16-Dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.76% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.22% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.45% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.46% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.31% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.06% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.92% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.78% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.20% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.14% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.11% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.59% 98.46%
CHEMBL242 Q92731 Estrogen receptor beta 85.26% 98.35%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.11% 89.05%
CHEMBL3401 O75469 Pregnane X receptor 83.38% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.33% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.75% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.55% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.95% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.93% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.51% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.17% 97.14%

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.
Nolina microcarpa

Cross-Links

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PubChem 73814713
LOTUS LTS0076062
wikiData Q105199965