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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,3-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 d2ed4e93-4b18-4b0d-b0b5-15945022a820
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,3-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O14/c1-19-21(43)16-41(35(50)55-34-31(49)29(47)28(46)23(17-42)53-34)15-14-38(5)20(32(41)40(19,7)51)8-9-25-37(4)12-11-26(36(2,3)24(37)10-13-39(25,38)6)54-33-30(48)27(45)22(44)18-52-33/h8,19,21-34,42-49,51H,9-18H2,1-7H3/t19-,21-,22+,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41-/m1/s1
InChI Key SMSBIUYSMKVZEN-SPZIJYOZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O14
Molecular Weight 783.00 g/mol
Exact Mass 782.44525677 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.90
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,3R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,3-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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 + 0.7891 78.91%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7433 74.33%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.6605 66.05%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate - 0.6483 64.83%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
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 + 0.6434 64.34%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6769 67.69%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.9048 90.48%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.6931 69.31%
Androgen receptor binding + 0.7375 73.75%
Thyroid receptor binding - 0.5767 57.67%
Glucocorticoid receptor binding + 0.6557 65.57%
Aromatase binding + 0.6202 62.02%
PPAR gamma + 0.7254 72.54%
Honey bee toxicity - 0.7149 71.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6050 60.50%
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 98.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.70% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.13% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.87% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.75% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.29% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.76% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.18% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.92% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.10% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.68% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.62% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.13% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.06% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.54% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.25% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.16% 91.19%

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 101634414
LOTUS LTS0208437
wikiData Q105256137