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10-[3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 609344e8-1773-41a9-b1e2-b387d690c5de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O17/c1-21-29(51)32(54)34(56)38(60-21)62-35-30(52)25(50)20-59-39(35)63-36-33(55)31(53)26(19-48)61-40(36)64-37-24(49)18-44(6)27(43(37,4)5)11-12-46(8)28(44)10-9-22-23-17-42(2,3)13-15-47(23,41(57)58)16-14-45(22,46)7/h9,21,23-40,48-56H,10-20H2,1-8H3,(H,57,58)
InChI Key DJRZKUGJTGIABJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.7891 78.91%
Caco-2 - 0.8975 89.75%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 0.8803 88.03%
OATP1B1 inhibitior + 0.7762 77.62%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7916 79.16%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate - 0.6105 61.05%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6828 68.28%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6868 68.68%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8452 84.52%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7827 78.27%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding - 0.5893 58.93%
Glucocorticoid receptor binding + 0.6759 67.59%
Aromatase binding + 0.6536 65.36%
PPAR gamma + 0.7805 78.05%
Honey bee toxicity - 0.6880 68.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6205 62.05%
Fish aquatic toxicity + 0.9411 94.11%

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%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.85% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.69% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.12% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.87% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.75% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.15% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.92% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.71% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.02% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.12% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.56% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.54% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.52% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.47% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.92% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.79% 100.00%
CHEMBL5028 O14672 ADAM10 80.54% 97.50%

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 163082721
LOTUS LTS0009570
wikiData Q104982708