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(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 679b3923-dc72-423c-af41-e5917451fc8c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)O)C
SMILES (Isomeric) C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI InChI=1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)/t19-,20+,21+,22+,23-,24-,25-,26+,27-,29+,32-,33-,34+,35+,36+/m0/s1
InChI Key UQWJOPVYLXZYCS-FVFWYJKVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O11
Molecular Weight 664.80 g/mol
Exact Mass 664.38226260 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 5

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-[[(3S,4R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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 + 0.8588 85.88%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8773 87.73%
OATP2B1 inhibitior - 0.7243 72.43%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior - 0.3629 36.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5068 50.68%
BSEP inhibitior - 0.5781 57.81%
P-glycoprotein inhibitior + 0.7228 72.28%
P-glycoprotein substrate - 0.7578 75.78%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.6752 67.52%
CYP2C9 inhibition - 0.8118 81.18%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9425 94.25%
CYP1A2 inhibition - 0.8037 80.37%
CYP2C8 inhibition + 0.6668 66.68%
CYP inhibitory promiscuity - 0.9493 94.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7045 70.45%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9186 91.86%
Skin irritation - 0.5374 53.74%
Skin corrosion - 0.9462 94.62%
Ames mutagenesis - 0.8424 84.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7016 70.16%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.9069 90.69%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.6209 62.09%
Acute Oral Toxicity (c) III 0.7925 79.25%
Estrogen receptor binding + 0.6469 64.69%
Androgen receptor binding + 0.7228 72.28%
Thyroid receptor binding - 0.5773 57.73%
Glucocorticoid receptor binding + 0.6457 64.57%
Aromatase binding + 0.6823 68.23%
PPAR gamma + 0.6711 67.11%
Honey bee toxicity - 0.8192 81.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9722 97.22%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.41% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.40% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.51% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.27% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.11% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.41% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.11% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL5028 O14672 ADAM10 83.72% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.05% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.95% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.87% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.29% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.86% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.59% 94.33%

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.
Aralia elata

Cross-Links

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PubChem 101685491
LOTUS LTS0232391
wikiData Q105277558