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[2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate

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 62ba2d81-4902-42fa-b148-30b3c1f25f0f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [2-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)OC(=O)C)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O
SMILES (Isomeric) CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)OC(=O)C)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O
InChI InChI=1S/C48H80O19/c1-21(9-10-29(54)44(5,6)60)31-23(51)16-46(8)28-15-26(64-41-36(59)34(57)33(56)27(17-49)65-41)39-43(3,4)30(11-12-48(39)20-47(28,48)14-13-45(31,46)7)66-42-38(37(63-22(2)50)25(53)19-62-42)67-40-35(58)32(55)24(52)18-61-40/h21,23-42,49,51-60H,9-20H2,1-8H3
InChI Key PBHICKWSHXWPEQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O19
Molecular Weight 961.10 g/mol
Exact Mass 960.52938032 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl] acetate

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 99.52% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 95.97% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.71% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.49% 95.58%
CHEMBL2581 P07339 Cathepsin D 94.59% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.91% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.66% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.23% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.27% 96.77%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 90.25% 82.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.07% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.34% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.12% 97.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.72% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.55% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.41% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.06% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.85% 89.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 87.80% 99.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.75% 95.93%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.66% 95.69%
CHEMBL237 P41145 Kappa opioid receptor 87.59% 98.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.56% 95.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.14% 94.62%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.03% 97.29%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.29% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.55% 91.07%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.27% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.05% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.80% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.60% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.16% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.57% 96.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.52% 92.86%
CHEMBL1937 Q92769 Histone deacetylase 2 83.18% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 82.46% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.16% 95.89%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 82.15% 92.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.97% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.95% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.89% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.47% 90.24%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.46% 91.03%
CHEMBL2514 O95665 Neurotensin receptor 2 81.40% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.32% 94.08%
CHEMBL259 P32245 Melanocortin receptor 4 81.26% 95.38%
CHEMBL5255 O00206 Toll-like receptor 4 81.19% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.92% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.82% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.04% 92.62%
CHEMBL4581 P52732 Kinesin-like protein 1 80.03% 93.18%

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.
Astragalus icmadophilus

Cross-Links

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PubChem 163049079
LOTUS LTS0215427
wikiData Q105205188