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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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 a9829529-1280-4e5e-b19b-cd5fa0dab719
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O17/c1-21-11-16-47(18-17-44(6)23(37(47)46(21,8)58)9-10-27-43(5)14-13-28(49)42(3,4)26(43)12-15-45(27,44)7)41(57)64-40-36(63-39-35(56)32(53)29(50)22(2)61-39)33(54)31(52)25(62-40)20-60-38-34(55)30(51)24(48)19-59-38/h9,21-22,24-40,48-56,58H,10-20H2,1-8H3/t21-,22+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1
InChI Key KULBZOGRGBYADN-MQYNHNRMSA-N
Popularity 2 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 1.00
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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 + 0.8271 82.71%
Caco-2 - 0.8873 88.73%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8653 86.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior - 0.4215 42.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.6561 65.61%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate + 0.5075 50.75%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.9495 94.95%
CYP2C9 inhibition - 0.8812 88.12%
CYP2C19 inhibition - 0.8995 89.95%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition + 0.6609 66.09%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6211 62.11%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.5934 59.34%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6836 68.36%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7676 76.76%
skin sensitisation - 0.8767 87.67%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9748 97.48%
Acute Oral Toxicity (c) III 0.7349 73.49%
Estrogen receptor binding + 0.7732 77.32%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding - 0.5582 55.82%
Glucocorticoid receptor binding + 0.6986 69.86%
Aromatase binding + 0.6485 64.85%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.6913 69.13%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9671 96.71%

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 98.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.31% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.19% 97.36%
CHEMBL2581 P07339 Cathepsin D 96.14% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.65% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.33% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.12% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.76% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.47% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.19% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.00% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.48% 100.00%
CHEMBL5028 O14672 ADAM10 84.07% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.84% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.71% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.60% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.25% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.80% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.64% 95.50%

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.
Ilex crenata

Cross-Links

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PubChem 162980946
LOTUS LTS0135795
wikiData Q105146206