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6-[[8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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 457ee265-9482-4c3c-a401-c3aba44e4c27
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
InChI InChI=1S/C52H80O23/c1-21-37(71-42-34(62)29(57)25(55)18-68-42)33(61)36(64)43(70-21)73-39-30(58)26(56)19-69-45(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-44-35(63)31(59)32(60)38(72-44)41(65)66)49(5,20-53)27(48)10-11-51(28,7)50(22,6)13-15-52/h8,20-21,23-40,42-45,54-64H,9-19H2,1-7H3,(H,65,66)
InChI Key WLEKMOVHSAAQIV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H80O23
Molecular Weight 1073.20 g/mol
Exact Mass 1072.50903879 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.49
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8225 82.25%
Caco-2 - 0.8756 87.56%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8714 87.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7988 79.88%
OATP1B3 inhibitior - 0.2615 26.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.9106 91.06%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.5156 51.56%
CYP3A4 substrate + 0.7207 72.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.9163 91.63%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.7876 78.76%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5774 57.74%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.5887 58.87%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7509 75.09%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8686 86.86%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7725 77.25%
Acute Oral Toxicity (c) III 0.6362 63.62%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.7525 75.25%
Thyroid receptor binding + 0.5891 58.91%
Glucocorticoid receptor binding + 0.7937 79.37%
Aromatase binding + 0.6179 61.79%
PPAR gamma + 0.8289 82.89%
Honey bee toxicity - 0.6669 66.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9756 97.56%

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 98.55% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.36% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.49% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.72% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 91.46% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.59% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.28% 93.00%
CHEMBL2581 P07339 Cathepsin D 87.23% 98.95%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.15% 87.67%
CHEMBL5028 O14672 ADAM10 85.54% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.31% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.92% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.85% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.46% 95.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.39% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 81.82% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.20% 95.00%

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.
Medicago arborea

Cross-Links

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PubChem 163033508
LOTUS LTS0035304
wikiData Q105307920