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2-[5-Hydroxy-6-(hydroxymethyl)-4-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-2-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-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 8e1a7d78-ebeb-40be-b8a2-2f329cb264e0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-6-(hydroxymethyl)-4-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-2-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(OC(C7OC8C(C(C(C(O8)C)O)O)O)OC9C(C(OC(C9O)O)CO)O)CO)O)C)C)C)NC1)O
SMILES (Isomeric) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(OC(C7OC8C(C(C(C(O8)C)O)O)O)OC9C(C(OC(C9O)O)CO)O)CO)O)C)C)C)NC1)O
InChI InChI=1S/C45H73NO17/c1-18-12-29(49)45(46-15-18)19(2)30-26(63-45)14-25-23-7-6-21-13-22(8-10-43(21,4)24(23)9-11-44(25,30)5)58-38-33(52)28(17-48)60-42(61-37-32(51)27(16-47)59-40(56)36(37)55)39(38)62-41-35(54)34(53)31(50)20(3)57-41/h6,18-20,22-42,46-56H,7-17H2,1-5H3
InChI Key KJVDNNABEWYEDX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO17
Molecular Weight 900.10 g/mol
Exact Mass 899.48784986 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-6-(hydroxymethyl)-4-(3'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-2-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-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 98.98% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.47% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.90% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.65% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.89% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.59% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.10% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.50% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.44% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.25% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.14% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.94% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.51% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.25% 96.61%
CHEMBL2581 P07339 Cathepsin D 83.45% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.28% 94.23%
CHEMBL1937 Q92769 Histone deacetylase 2 82.82% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 82.66% 98.10%
CHEMBL233 P35372 Mu opioid receptor 82.52% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.99% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.39% 91.24%

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.
Solanum donianum

Cross-Links

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PubChem 162987408
LOTUS LTS0269892
wikiData Q105141988