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[6-[[5-(3,4-Dihydroxy-5,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 e8b4e182-9c3e-4e0a-923b-bd5e8b81988f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[5-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)C
SMILES (Isomeric) CC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)C
InChI InChI=1S/C60H98O25/c1-25-26(2)78-50(43(71)36(25)64)83-47-31(22-62)80-49(46(74)42(47)70)77-24-32-39(67)41(69)45(73)52(81-32)85-54(75)60-18-16-55(3,4)20-28(60)27-10-11-34-57(7)14-13-35(56(5,6)33(57)12-15-59(34,9)58(27,8)17-19-60)82-53-48(37(65)29(63)23-76-53)84-51-44(72)40(68)38(66)30(21-61)79-51/h10,25-26,28-53,61-74H,11-24H2,1-9H3
InChI Key KKIATIFGSZHAQV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H98O25
Molecular Weight 1219.40 g/mol
Exact Mass 1218.63971861 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.27
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[5-(3,4-Dihydroxy-5,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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 - 0.8769 87.69%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8237 82.37%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8652 86.52%
P-glycoprotein inhibitior + 0.7449 74.49%
P-glycoprotein substrate - 0.5726 57.26%
CYP3A4 substrate + 0.7423 74.23%
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 + 0.7514 75.14%
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 - 0.8993 89.93%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7445 74.45%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9250 92.50%
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 - 0.9436 94.36%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7829 78.29%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding + 0.6029 60.29%
Glucocorticoid receptor binding + 0.7819 78.19%
Aromatase binding + 0.6773 67.73%
PPAR gamma + 0.8295 82.95%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5250 52.50%
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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.29% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.58% 96.77%
CHEMBL2581 P07339 Cathepsin D 89.82% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.19% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.94% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.36% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 88.35% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.24% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.42% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.87% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.82% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.03% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 83.74% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.79% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.11% 96.61%
CHEMBL5028 O14672 ADAM10 80.98% 97.50%

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.
Eleutherococcus brachypus

Cross-Links

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PubChem 163034855
LOTUS LTS0121214
wikiData Q105142205