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(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 f1088452-104f-490e-a2c5-cee4b2c00fdc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)OC8C(C(C(C(O8)CO)O)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]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O
InChI InChI=1S/C48H78O18/c1-22-30(52)33(55)35(57)39(61-22)66-38-37(65-40-36(58)34(56)31(53)25(19-49)62-40)32(54)26(20-50)63-41(38)64-29-11-12-44(4)27(45(29,5)21-51)10-13-47(7)28(44)9-8-23-24-18-43(2,3)14-16-48(24,42(59)60)17-15-46(23,47)6/h8,22,24-41,49-58H,9-21H2,1-7H3,(H,59,60)/t22-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChI Key GNMYBPAGSLLGSK-RHNDPMBHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 - 0.8884 88.84%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 0.8787 87.87%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.5706 57.06%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate - 0.7259 72.59%
CYP3A4 substrate + 0.7127 71.27%
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 + 0.6703 67.03%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9067 90.67%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8970 89.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6507 65.07%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.6599 65.99%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7798 77.98%
Androgen receptor binding + 0.7379 73.79%
Thyroid receptor binding - 0.6004 60.04%
Glucocorticoid receptor binding + 0.6436 64.36%
Aromatase binding + 0.6307 63.07%
PPAR gamma + 0.7580 75.80%
Honey bee toxicity - 0.7397 73.97%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.48% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.03% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.67% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.01% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.51% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.95% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.70% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.11% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.02% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.25% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.30% 95.50%

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 101682285
LOTUS LTS0246929
wikiData Q105012832