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Desglucodesrhamnoparillin

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 0f70585f-1eb8-40c1-bc19-344f2359131c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C39H64O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h18-36,40-46H,5-17H2,1-4H3
InChI Key XERVTTUAMKCJIM-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H64O13
Molecular Weight 740.90 g/mol
Exact Mass 740.43469209 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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NSC104794
Deglucoderhamnoparillin
CHEBI:190842
NSC-104794
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

2D Structure

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2D Structure of Desglucodesrhamnoparillin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5917 59.17%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6898 68.98%
OATP2B1 inhibitior - 0.8656 86.56%
OATP1B1 inhibitior + 0.9194 91.94%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.6971 69.71%
P-glycoprotein inhibitior + 0.6989 69.89%
P-glycoprotein substrate - 0.6868 68.68%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9611 96.11%
CYP2C9 inhibition - 0.9091 90.91%
CYP2C19 inhibition - 0.8819 88.19%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9089 90.89%
CYP2C8 inhibition + 0.6082 60.82%
CYP inhibitory promiscuity - 0.9291 92.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6271 62.71%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.7119 71.19%
Skin corrosion - 0.9532 95.32%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7212 72.12%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9466 94.66%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6781 67.81%
Acute Oral Toxicity (c) I 0.7761 77.61%
Estrogen receptor binding + 0.7392 73.92%
Androgen receptor binding + 0.6463 64.63%
Thyroid receptor binding - 0.6270 62.70%
Glucocorticoid receptor binding - 0.5201 52.01%
Aromatase binding + 0.6410 64.10%
PPAR gamma + 0.6465 64.65%
Honey bee toxicity - 0.5811 58.11%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8210 82.10%

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 98.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.89% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.89% 89.05%
CHEMBL237 P41145 Kappa opioid receptor 93.89% 98.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.18% 97.25%
CHEMBL233 P35372 Mu opioid receptor 92.39% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.27% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.69% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.78% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.25% 96.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.87% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 88.97% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.81% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 88.44% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.96% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.55% 92.94%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.49% 97.86%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.33% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.19% 97.79%
CHEMBL1871 P10275 Androgen Receptor 83.03% 96.43%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.69% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.44% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.29% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.25% 97.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.91% 92.32%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.65% 96.77%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.14% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.60% 89.00%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 80.29% 97.25%

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.
Smilax aristolochiifolia

Cross-Links

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PubChem 266501
LOTUS LTS0069488
wikiData Q105326570