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Methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 4cbfc836-6c3f-4056-80f5-efc67010ae84
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
InChI InChI=1S/C55H88O24/c1-50(2)15-17-55(49(70)79-47-41(68)36(63)33(60)27(75-47)22-72-45-39(66)34(61)31(58)25(20-56)73-45)18-16-53(6)23(24(55)19-50)9-10-29-52(5)13-12-30(51(3,4)28(52)11-14-54(29,53)7)76-48-43(38(65)37(64)42(77-48)44(69)71-8)78-46-40(67)35(62)32(59)26(21-57)74-46/h9,24-43,45-48,56-68H,10-22H2,1-8H3
InChI Key SEDIDDNADXNYQZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H88O24
Molecular Weight 1133.30 g/mol
Exact Mass 1132.56655367 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -1.85
H-Bond Acceptor 24
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-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 + 0.7095 70.95%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7892 78.92%
OATP1B3 inhibitior - 0.3603 36.03%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8644 86.44%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate - 0.7292 72.92%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
CYP3A4 inhibition - 0.9142 91.42%
CYP2C9 inhibition - 0.8703 87.03%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9480 94.80%
CYP1A2 inhibition - 0.8810 88.10%
CYP2C8 inhibition + 0.7540 75.40%
CYP inhibitory promiscuity - 0.9614 96.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.6660 66.60%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7348 73.48%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.9072 90.72%
skin sensitisation - 0.8977 89.77%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7674 76.74%
Acute Oral Toxicity (c) III 0.7305 73.05%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7493 74.93%
Thyroid receptor binding + 0.5620 56.20%
Glucocorticoid receptor binding + 0.7945 79.45%
Aromatase binding + 0.6778 67.78%
PPAR gamma + 0.8236 82.36%
Honey bee toxicity - 0.6418 64.18%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9479 94.79%

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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.57% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.23% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.38% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.19% 94.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.94% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.85% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 86.62% 92.50%
CHEMBL2581 P07339 Cathepsin D 85.72% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.92% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.40% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.39% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.24% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.52% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.28% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.41% 97.36%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.05% 96.90%
CHEMBL1871 P10275 Androgen Receptor 80.61% 96.43%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.46% 95.83%

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.
Aralia chinensis

Cross-Links

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PubChem 162938787
LOTUS LTS0138692
wikiData Q105251036