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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,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 725e17ce-c5c8-43d3-a113-f27d8631cd0e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)O)O)C)C)(C)C)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@@]7(C)CO)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C42H68O14/c1-20-27(46)29(48)31(50)34(53-20)55-32-30(49)28(47)24(18-43)54-35(32)56-36(52)42-14-12-37(2,3)16-22(42)21-8-9-26-38(4)17-23(45)33(51)39(5,19-44)25(38)10-11-41(26,7)40(21,6)13-15-42/h8,20,22-35,43-51H,9-19H2,1-7H3/t20-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
InChI Key SMYVZEBNIRGQQK-WHNIIESBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Exact Mass 796.46090684 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 6

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-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,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 - 0.8773 87.73%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.6665 66.65%
P-glycoprotein inhibitior + 0.7532 75.32%
P-glycoprotein substrate - 0.6979 69.79%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.6290 62.90%
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 - 0.9108 91.08%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7429 74.29%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.6905 69.05%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7133 71.33%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding - 0.6014 60.14%
Glucocorticoid receptor binding + 0.6578 65.78%
Aromatase binding + 0.6409 64.09%
PPAR gamma + 0.7228 72.28%
Honey bee toxicity - 0.7227 72.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6750 67.50%
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 99.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.49% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.03% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.32% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.23% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.05% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.28% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.96% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.81% 86.92%
CHEMBL2581 P07339 Cathepsin D 85.57% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.17% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.72% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.09% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.81% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.14% 91.07%
CHEMBL5028 O14672 ADAM10 80.67% 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.
Aster yunnanensis

Cross-Links

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PubChem 101919094
LOTUS LTS0137430
wikiData Q105256253