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Methyl 6-[[4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-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 3372659e-e6f1-47d8-a85e-d689099b69cf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[[4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)OC)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C)(C)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)OC)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C)(C)CO)O)O)O
InChI InChI=1S/C55H90O23/c1-23-32(59)35(62)40(67)46(71-23)75-31-19-50(3,21-57)18-26-25-10-11-29-52(5)14-13-30(53(6,22-58)28(52)12-15-55(29,8)54(25,7)17-16-51(26,31)4)74-49-44(39(66)38(65)42(76-49)45(69)70-9)78-48-43(37(64)34(61)27(20-56)73-48)77-47-41(68)36(63)33(60)24(2)72-47/h10,23-24,26-44,46-49,56-68H,11-22H2,1-9H3
InChI Key SEBPPSWRZIZYFM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H90O23
Molecular Weight 1119.30 g/mol
Exact Mass 1118.58728911 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.38
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 6-[[4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6812 68.12%
Caco-2 - 0.8954 89.54%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8242 82.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8369 83.69%
OATP1B3 inhibitior - 0.3308 33.08%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9245 92.45%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate - 0.5571 55.71%
CYP3A4 substrate + 0.7367 73.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.9701 97.01%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.9044 90.44%
CYP2D6 inhibition - 0.9499 94.99%
CYP1A2 inhibition - 0.8869 88.69%
CYP2C8 inhibition + 0.7595 75.95%
CYP inhibitory promiscuity - 0.9547 95.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6292 62.92%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.6454 64.54%
Skin corrosion - 0.9509 95.09%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7933 79.33%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.6052 60.52%
Acute Oral Toxicity (c) III 0.6343 63.43%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding + 0.5567 55.67%
Glucocorticoid receptor binding + 0.7859 78.59%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.8269 82.69%
Honey bee toxicity - 0.6878 68.78%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9010 90.10%

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 98.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.51% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.21% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.85% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.73% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.71% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.60% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.02% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.77% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.09% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.83% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.67% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.38% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.19% 94.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.92% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.91% 94.00%
CHEMBL5028 O14672 ADAM10 81.33% 97.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.05% 91.65%
CHEMBL221 P23219 Cyclooxygenase-1 80.69% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.45% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.10% 96.77%

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.
Robinia pseudoacacia

Cross-Links

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PubChem 85131923
LOTUS LTS0000845
wikiData Q105251003