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(2S,3S,4S,5R,6R)-6-[[(2R,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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 0e702f55-7d95-4a30-bbfb-04f6ecee9dde
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(2R,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O16/c1-18-8-11-41(36(53)57-34-29(49)26(46)25(45)22(16-42)54-34)13-12-39(4)19(20(41)14-18)6-7-24-37(2)15-21(44)32(38(3,17-43)23(37)9-10-40(24,39)5)56-35-30(50)27(47)28(48)31(55-35)33(51)52/h6,20-32,34-35,42-50H,1,7-17H2,2-5H3,(H,51,52)/t20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,34-,35-,37-,38-,39+,40+,41-/m0/s1
InChI Key STGCLHXEGRGLMA-KOQNJVGOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O16
Molecular Weight 810.90 g/mol
Exact Mass 810.40378589 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(2R,3R,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6730 67.30%
Caco-2 - 0.8831 88.31%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8211 82.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior - 0.2951 29.51%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior + 0.5913 59.13%
P-glycoprotein inhibitior + 0.7356 73.56%
P-glycoprotein substrate - 0.5952 59.52%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.7559 75.59%
CYP2C9 inhibition - 0.9057 90.57%
CYP2C19 inhibition - 0.9112 91.12%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition + 0.7607 76.07%
CYP inhibitory promiscuity - 0.9776 97.76%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6285 62.85%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.5116 51.16%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7361 73.61%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9119 91.19%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5861 58.61%
Acute Oral Toxicity (c) III 0.7306 73.06%
Estrogen receptor binding + 0.7710 77.10%
Androgen receptor binding + 0.7495 74.95%
Thyroid receptor binding - 0.5562 55.62%
Glucocorticoid receptor binding + 0.6827 68.27%
Aromatase binding + 0.6182 61.82%
PPAR gamma + 0.7440 74.40%
Honey bee toxicity - 0.7280 72.80%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9712 97.12%

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 98.87% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.86% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.20% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.03% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.93% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.42% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.90% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.22% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.31% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 85.16% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.83% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.62% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.53% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.34% 95.00%
CHEMBL5028 O14672 ADAM10 82.84% 97.50%
CHEMBL233 P35372 Mu opioid receptor 81.85% 97.93%
CHEMBL5255 O00206 Toll-like receptor 4 81.14% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163031974
LOTUS LTS0079438
wikiData Q105260240