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[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-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 bff6b9e4-8811-46da-b55c-c41624d53841
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-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/c1-23-31(59)34(62)36(64)42(70-23)74-39-38(73-45-40(66)53(68,21-57)22-69-45)33(61)28(19-55)72-44(39)76-46(67)52-14-12-47(2,3)16-25(52)24-8-9-30-48(4)17-26(58)41(75-43-37(65)35(63)32(60)27(18-54)71-43)49(5,20-56)29(48)10-11-51(30,7)50(24,6)13-15-52/h8,23,25-45,54-66,68H,9-22H2,1-7H3
InChI Key VDJZGSBKFGTXLU-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 -0.40
Atomic LogP (AlogP) -2.42
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 11-hydroxy-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 + 0.8593 85.93%
Caco-2 - 0.8837 88.37%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8519 85.19%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9512 95.12%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate + 0.5425 54.25%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.7412 74.12%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7841 78.41%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.4701 47.01%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.7800 78.00%
Androgen receptor binding + 0.7538 75.38%
Thyroid receptor binding + 0.5337 53.37%
Glucocorticoid receptor binding + 0.7539 75.39%
Aromatase binding + 0.6196 61.96%
PPAR gamma + 0.8062 80.62%
Honey bee toxicity - 0.6895 68.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9565 95.65%

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 99.09% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 98.65% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.28% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.78% 97.09%
CHEMBL4302 P08183 P-glycoprotein 1 95.52% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.28% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.84% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.71% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.01% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.12% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.69% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.64% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.91% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.62% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.58% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.19% 86.92%
CHEMBL2581 P07339 Cathepsin D 86.39% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.71% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.59% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.83% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.07% 95.93%

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.
Polygala japonica

Cross-Links

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PubChem 85144333
LOTUS LTS0029709
wikiData Q105284212