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Methyl 10-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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 dff74110-8965-4fe7-b360-4cd7be7e0aa4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 10-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C(=O)OC)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C(=O)OC)C
InChI InChI=1S/C43H70O17/c1-38(2)11-12-43(37(55)56-6)21(13-38)20-7-8-25-39(3)14-22(48)34(42(18-46,19-47)26(39)9-10-40(25,4)41(20,5)15-27(43)49)60-36-32(54)33(29(51)24(17-45)58-36)59-35-31(53)30(52)28(50)23(16-44)57-35/h7,21-36,44-54H,8-19H2,1-6H3
InChI Key GLCAJOUJAOFFLD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O17
Molecular Weight 859.00 g/mol
Exact Mass 858.46130076 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -1.14
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 10-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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 + 0.7768 77.68%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8363 83.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7885 78.85%
OATP1B3 inhibitior - 0.4203 42.03%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5758 57.58%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate - 0.6253 62.53%
CYP3A4 substrate + 0.7122 71.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.9376 93.76%
CYP2C9 inhibition - 0.8801 88.01%
CYP2C19 inhibition - 0.8916 89.16%
CYP2D6 inhibition - 0.9410 94.10%
CYP1A2 inhibition - 0.8965 89.65%
CYP2C8 inhibition + 0.6543 65.43%
CYP inhibitory promiscuity - 0.9714 97.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6190 61.90%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.6475 64.75%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.7124 71.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7368 73.68%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8860 88.60%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.5626 56.26%
Acute Oral Toxicity (c) III 0.7315 73.15%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7548 75.48%
Thyroid receptor binding - 0.6070 60.70%
Glucocorticoid receptor binding + 0.6206 62.06%
Aromatase binding + 0.6243 62.43%
PPAR gamma + 0.7495 74.95%
Honey bee toxicity - 0.7501 75.01%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8930 89.30%

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 99.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.08% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.30% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.67% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.32% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.22% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.88% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.71% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.29% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.40% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.29% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.77% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 83.55% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.39% 91.07%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.02% 91.65%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.83% 96.77%
CHEMBL5028 O14672 ADAM10 82.77% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.65% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.08% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.10% 89.34%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.94% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.72% 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.
Platycodon grandiflorus

Cross-Links

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PubChem 75251136
LOTUS LTS0033701
wikiData Q105010778