PlantaeDB Logo
Login Sign-up

2-[4-[16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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

Top
Internal ID ad8ecce2-8e2b-43dd-b2ae-ecd7676fe776
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1=C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)C)C)CCC(C)COC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) CC1=C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)C)C)CCC(C)COC1C(C(C(C(O1)CO)O)O)O
InChI InChI=1S/C62H100O33/c1-21(19-83-55-47(79)43(75)39(71)32(14-63)87-55)5-8-29-22(2)37-31(85-29)12-26-24-7-6-23-11-30(27(68)13-62(23,4)25(24)9-10-61(26,37)3)86-57-49(81)45(77)51(36(18-67)91-57)92-60-54(53(42(74)35(17-66)90-60)94-56-46(78)38(70)28(69)20-84-56)95-59-50(82)52(41(73)34(16-65)89-59)93-58-48(80)44(76)40(72)33(15-64)88-58/h6,21,24-28,30-60,63-82H,5,7-20H2,1-4H3
InChI Key DGWDWLRHFOUZCX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C62H100O33
Molecular Weight 1373.40 g/mol
Exact Mass 1372.6146856 g/mol
Topological Polar Surface Area (TPSA) 525.00 Ų
XlogP -6.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[4-[16-[5-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.12% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.03% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.15% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.92% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.75% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.90% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.16% 94.45%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.32% 96.37%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.72% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.32% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.22% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.00% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.69% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.57% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.43% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.02% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.67% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.55% 92.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.54% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.47% 94.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.80% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 85.41% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 85.28% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.01% 89.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.40% 92.68%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.20% 97.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.07% 94.08%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.84% 95.83%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.67% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.50% 91.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.43% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.38% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.93% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.86% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.35% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.25% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.03% 95.56%

Plants that contains it

Top
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.
Cestrum nocturnum

Cross-Links

Top
PubChem 73094279
LOTUS LTS0224058
wikiData Q104979396