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[(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 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 3e10045e-382e-471a-bf76-023e9eb76447
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O14S/c1-21-11-14-39(6)17-18-42(20-44)24(29(39)22(21)2)9-10-27-40(7)15-13-28(38(4,5)26(40)12-16-41(27,42)8)54-37-35(56-57(49,50)51)33(48)34(23(3)52-37)55-36-32(47)31(46)30(45)25(19-43)53-36/h9,21-23,25-37,43-48H,10-20H2,1-8H3,(H,49,50,51)/t21-,22+,23-,25-,26+,27-,28+,29+,30-,31+,32-,33+,34-,35-,36+,37+,39-,40+,41-,42+/m1/s1
InChI Key NKGFVUZXSKFRND-WTDQHJJISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O14S
Molecular Weight 831.10 g/mol
Exact Mass 830.44862808 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5S,6R)-2-[[(3S,4aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] 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 + 0.7611 76.11%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5408 54.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.9119 91.19%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5302 53.02%
P-glycoprotein inhibitior + 0.7574 75.74%
P-glycoprotein substrate - 0.5809 58.09%
CYP3A4 substrate + 0.7311 73.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8504 85.04%
CYP3A4 inhibition - 0.8927 89.27%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.7134 71.34%
CYP2D6 inhibition - 0.8704 87.04%
CYP1A2 inhibition - 0.7370 73.70%
CYP2C8 inhibition + 0.6977 69.77%
CYP inhibitory promiscuity - 0.8917 89.17%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5717 57.17%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9108 91.08%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9076 90.76%
Ames mutagenesis - 0.8577 85.77%
Human Ether-a-go-go-Related Gene inhibition + 0.7406 74.06%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.7808 78.08%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.8894 88.94%
Acute Oral Toxicity (c) III 0.6012 60.12%
Estrogen receptor binding + 0.7378 73.78%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding - 0.6112 61.12%
Glucocorticoid receptor binding + 0.6646 66.46%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.6325 63.25%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5250 52.50%
Fish aquatic toxicity + 0.9879 98.79%

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 93.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.90% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 89.93% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.80% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.90% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.44% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.90% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.92% 86.33%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.50% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.33% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 84.10% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.30% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.68% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 82.16% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.54% 97.36%

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 atriplicoides

Cross-Links

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PubChem 11549629
LOTUS LTS0198254
wikiData Q105180566