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[(3S,4S,4aR,6aR,6aR,6bR,8aR,12R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-4-yl]methyl hydrogen sulfate

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 86496064-f0d1-42ee-8738-7f06cec7909b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3S,4S,4aR,6aR,6aR,6bR,8aR,12R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-4-yl]methyl hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O17S/c1-21-22(18-55-36-34(50)32(48)30(46)24(16-43)57-36)8-13-42(19-45)15-14-40(4)23(29(21)42)6-7-27-38(2)11-10-28(59-37-35(51)33(49)31(47)25(17-44)58-37)39(3,20-56-60(52,53)54)26(38)9-12-41(27,40)5/h8,21,23-37,43-51H,6-7,9-20H2,1-5H3,(H,52,53,54)/t21-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+/m0/s1
InChI Key VRXLMRYLHSMGKK-IOUOQVAISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O17S
Molecular Weight 879.10 g/mol
Exact Mass 878.43337193 g/mol
Topological Polar Surface Area (TPSA) 291.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.42
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S,4aR,6aR,6aR,6bR,8aR,12R,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,6a,6b,12,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-4-yl]methyl hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6741 67.41%
Caco-2 - 0.8805 88.05%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.4786 47.86%
OATP2B1 inhibitior - 0.8707 87.07%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9219 92.19%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.8586 85.86%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate - 0.5378 53.78%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition - 0.9140 91.40%
CYP2C9 inhibition - 0.7723 77.23%
CYP2C19 inhibition - 0.7262 72.62%
CYP2D6 inhibition - 0.8739 87.39%
CYP1A2 inhibition - 0.7438 74.38%
CYP2C8 inhibition + 0.7445 74.45%
CYP inhibitory promiscuity - 0.9056 90.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5904 59.04%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.7591 75.91%
Skin corrosion - 0.9099 90.99%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7757 77.57%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.7017 70.17%
skin sensitisation - 0.8392 83.92%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.5607 56.07%
Acute Oral Toxicity (c) III 0.5856 58.56%
Estrogen receptor binding + 0.7542 75.42%
Androgen receptor binding + 0.7645 76.45%
Thyroid receptor binding - 0.6093 60.93%
Glucocorticoid receptor binding + 0.6580 65.80%
Aromatase binding + 0.6241 62.41%
PPAR gamma + 0.7569 75.69%
Honey bee toxicity - 0.6606 66.06%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9826 98.26%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.65% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.33% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.92% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.16% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.62% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.57% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.48% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.13% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.67% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.75% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.43% 95.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.80% 97.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.81% 97.14%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.50% 96.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.32% 95.83%
CHEMBL3401 O75469 Pregnane X receptor 81.68% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.06% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.03% 89.00%

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.
Zygophyllum fabago

Cross-Links

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PubChem 44130231
LOTUS LTS0133983
wikiData Q105292031