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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,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 4ad63abe-688f-47ac-90d4-28bb6372938e
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,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H68O13/c1-20-27(45)29(47)31(49)34(52-20)54-32-30(48)28(46)24(19-43)53-35(32)55-36(51)42-15-13-37(2,3)17-22(42)21-9-10-26-39(6)18-23(44)33(50)38(4,5)25(39)11-12-41(26,8)40(21,7)14-16-42/h9,20,22-35,43-50H,10-19H2,1-8H3/t20-,22-,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,39-,40+,41+,42-/m0/s1
InChI Key JFXBJVIOGNUGKV-XTRMLDDRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O13
Molecular Weight 781.00 g/mol
Exact Mass 780.46599222 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 13
H-Bond Donor 8
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)-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,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 + 0.8519 85.19%
Caco-2 - 0.8735 87.35%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8632 86.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7886 78.86%
OATP1B3 inhibitior - 0.5253 52.53%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.6352 63.52%
P-glycoprotein inhibitior + 0.7539 75.39%
P-glycoprotein substrate - 0.7729 77.29%
CYP3A4 substrate + 0.7080 70.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8812 88.12%
CYP2C9 inhibition - 0.8589 85.89%
CYP2C19 inhibition - 0.9177 91.77%
CYP2D6 inhibition - 0.9415 94.15%
CYP1A2 inhibition - 0.8706 87.06%
CYP2C8 inhibition + 0.6235 62.35%
CYP inhibitory promiscuity - 0.9515 95.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6405 64.05%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9110 91.10%
Skin irritation - 0.5441 54.41%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7271 72.71%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6750 67.50%
Nephrotoxicity - 0.8412 84.12%
Acute Oral Toxicity (c) III 0.7787 77.87%
Estrogen receptor binding + 0.7052 70.52%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding - 0.6100 61.00%
Glucocorticoid receptor binding + 0.6725 67.25%
Aromatase binding + 0.6518 65.18%
PPAR gamma + 0.7165 71.65%
Honey bee toxicity - 0.7063 70.63%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9532 95.32%

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 99.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.24% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.48% 97.36%
CHEMBL2581 P07339 Cathepsin D 90.37% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.89% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.38% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.33% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.27% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.29% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.07% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.99% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.28% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.10% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.21% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.48% 96.21%
CHEMBL5255 O00206 Toll-like receptor 4 80.31% 92.50%

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 101919096
LOTUS LTS0215254
wikiData Q105127109