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[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 21db4675-f4d8-4937-a4ba-b07f9a34d6bf
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-dihydroxy-6-methyloxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C53H86O23/c1-21-31(59)35(63)41(74-44-39(67)36(64)40(22(2)71-44)73-43-37(65)32(60)26(57)19-69-43)46(70-21)76-47(68)53-14-13-48(3,4)15-24(53)23-9-10-29-49(5)16-25(56)42(75-45-38(66)34(62)33(61)27(18-54)72-45)50(6,20-55)28(49)11-12-51(29,7)52(23,8)17-30(53)58/h9,21-22,24-46,54-67H,10-20H2,1-8H3
InChI Key YKEHJNBMSGHMPU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H86O23
Molecular Weight 1091.20 g/mol
Exact Mass 1090.55598899 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -2.43
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 10

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-dihydroxy-6-methyloxan-2-yl] 5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 - 0.8871 88.71%
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 + 0.6952 69.52%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9420 94.20%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.5716 57.16%
CYP3A4 substrate + 0.7315 73.15%
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 + 0.7100 71.00%
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 - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7948 79.48%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8602 86.02%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7816 78.16%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8151 81.51%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding + 0.5629 56.29%
Glucocorticoid receptor binding + 0.7680 76.80%
Aromatase binding + 0.6512 65.12%
PPAR gamma + 0.8313 83.13%
Honey bee toxicity - 0.6877 68.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6450 64.50%
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 99.07% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.97% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.81% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.47% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.97% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.11% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.90% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.57% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.54% 94.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.05% 87.67%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.26% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.94% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.35% 95.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.44% 91.65%
CHEMBL5028 O14672 ADAM10 82.99% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.56% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.35% 92.78%
CHEMBL2581 P07339 Cathepsin D 81.11% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.78% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73109862
LOTUS LTS0163791
wikiData Q105349629