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[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 ddde1c5f-e5dc-4918-9a17-759e8cfaca39
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
InChI InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3
InChI Key HCKUIVZXCXTBEH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O24
Molecular Weight 1093.20 g/mol
Exact Mass 1092.53525354 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -3.84
H-Bond Acceptor 24
H-Bond Donor 15
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3585 35.85%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9093 90.93%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.5239 52.39%
CYP3A4 substrate + 0.7291 72.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7246 72.46%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7796 77.96%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7687 76.87%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8107 81.07%
Androgen receptor binding + 0.7486 74.86%
Thyroid receptor binding + 0.5512 55.12%
Glucocorticoid receptor binding + 0.7473 74.73%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.8194 81.94%
Honey bee toxicity - 0.6881 68.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9411 94.11%

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 99.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.12% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.65% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.53% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.76% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.72% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.24% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.72% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.66% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.08% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.11% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.61% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.00% 94.00%
CHEMBL2581 P07339 Cathepsin D 84.88% 98.95%
CHEMBL5028 O14672 ADAM10 83.93% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.79% 86.92%
CHEMBL340 P08684 Cytochrome P450 3A4 83.77% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.38% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 80.95% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.41% 89.00%

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.
Platycodon grandiflorus

Cross-Links

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PubChem 75251277
LOTUS LTS0032158
wikiData Q105025799