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2-[[8-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-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

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Internal ID 4d6cde0b-d382-4d11-beee-1797c00ca126
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H78O18/c1-42(2)12-13-43(3)22(14-42)21-8-9-27-44(4)11-10-28(63-40-36(59)33(56)31(54)25(17-48)61-40)45(5,20-50)38(44)23(51)15-47(27,7)46(21,6)16-29(43)64-41-37(34(57)32(55)26(18-49)62-41)65-39-35(58)30(53)24(52)19-60-39/h8,22-41,48-59H,9-20H2,1-7H3
InChI Key RPZSASQDGMDRIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78O18
Molecular Weight 931.10 g/mol
Exact Mass 930.51881563 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.81
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[8-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8882 88.82%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8235 82.35%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7230 72.30%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate - 0.6466 64.66%
CYP3A4 substrate + 0.7227 72.27%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.6523 65.23%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7724 77.24%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7552 75.52%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8600 86.00%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7423 74.23%
Androgen receptor binding + 0.7395 73.95%
Thyroid receptor binding - 0.5832 58.32%
Glucocorticoid receptor binding + 0.6222 62.22%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.7594 75.94%
Honey bee toxicity - 0.6917 69.17%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9174 91.74%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.89% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 95.19% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.12% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.66% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.50% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.78% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 88.35% 94.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.98% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.59% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.06% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.80% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.59% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.10% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.98% 86.33%
CHEMBL2581 P07339 Cathepsin D 84.89% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.52% 96.77%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.68% 92.62%

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.
Silphium radula

Cross-Links

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PubChem 74323674
LOTUS LTS0113756
wikiData Q105243166