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(2S,3S,4S,5R,6R)-6-[[(3R,4S,4aR,6aR,6bS,8aR,9S,10R,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 681899cc-7dbc-4969-83d9-e3c18f1d62fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3R,4S,4aR,6aR,6bS,8aR,9S,10R,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)C)C)C)C)C)C(=O)O)O)O)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]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6(C5CC=C7[C@]6(CC[C@@]8(C7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI InChI=1S/C48H78O19/c1-20-27(51)29(53)33(57)40(62-20)66-35-30(54)28(52)23(18-49)63-41(35)67-36-32(56)31(55)34(39(60)61)65-42(36)64-26-12-13-45(5)24(46(26,6)19-50)11-14-48(8)25(45)10-9-21-22-17-43(2,3)37(58)38(59)44(22,4)15-16-47(21,48)7/h9,20,22-38,40-42,49-59H,10-19H2,1-8H3,(H,60,61)/t20-,22?,23-,24+,25?,26+,27-,28+,29+,30+,31-,32-,33+,34-,35-,36+,37-,38+,40-,41+,42+,44+,45-,46+,47+,48+/m0/s1
InChI Key NQGDGFITHGCDAO-UKIWMJAMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 9

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-[[(3R,4S,4aR,6aR,6bS,8aR,9S,10R,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 + 0.7499 74.99%
Caco-2 - 0.9249 92.49%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7882 78.82%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate - 0.6714 67.14%
CYP3A4 substrate + 0.7303 73.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.7493 74.93%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7500 75.00%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8137 81.37%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.8038 80.38%
Androgen receptor binding + 0.7376 73.76%
Thyroid receptor binding - 0.5871 58.71%
Glucocorticoid receptor binding + 0.7038 70.38%
Aromatase binding + 0.6332 63.32%
PPAR gamma + 0.7929 79.29%
Honey bee toxicity - 0.7217 72.17%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9603 96.03%

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
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.75% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.66% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.86% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.23% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.73% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.84% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.66% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.61% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.82% 95.89%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 82.98% 97.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.62% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 81.82% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.72% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.44% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.34% 95.50%

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.
Glycine max

Cross-Links

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PubChem 11520880
NPASS NPC285646