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6-[[8,9-Dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbutanoyloxy)-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 7753d622-a9d5-4c14-a21c-3de41dcc85a5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbutanoyloxy)-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) CCC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)O
SMILES (Isomeric) CCC(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)CO)O
InChI InChI=1S/C41H66O13/c1-9-20(2)34(51)54-32-31(48)41(19-43)22(16-36(32,3)4)21-10-11-24-37(5)14-13-26(52-35-29(47)27(45)28(46)30(53-35)33(49)50)38(6,18-42)23(37)12-15-39(24,7)40(21,8)17-25(41)44/h10,20,22-32,35,42-48H,9,11-19H2,1-8H3,(H,49,50)
InChI Key VLXWTKUXVXJELF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.54
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8,9-Dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbutanoyloxy)-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 + 0.8818 88.18%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8572 85.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8350 83.50%
OATP1B3 inhibitior - 0.3083 30.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior - 0.5486 54.86%
P-glycoprotein inhibitior + 0.7710 77.10%
P-glycoprotein substrate - 0.5519 55.19%
CYP3A4 substrate + 0.7169 71.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.5782 57.82%
CYP2C9 inhibition - 0.8180 81.80%
CYP2C19 inhibition - 0.8550 85.50%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8646 86.46%
CYP2C8 inhibition + 0.7628 76.28%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6744 67.44%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.5694 56.94%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.7859 78.59%
Human Ether-a-go-go-Related Gene inhibition + 0.7274 72.74%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.8103 81.03%
skin sensitisation - 0.9015 90.15%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6800 68.00%
Acute Oral Toxicity (c) III 0.7595 75.95%
Estrogen receptor binding + 0.6759 67.59%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding - 0.5808 58.08%
Glucocorticoid receptor binding + 0.7313 73.13%
Aromatase binding + 0.6617 66.17%
PPAR gamma + 0.7471 74.71%
Honey bee toxicity - 0.7336 73.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9763 97.63%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.42% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.18% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.73% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.20% 95.89%
CHEMBL2581 P07339 Cathepsin D 88.78% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.00% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.81% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.38% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.57% 100.00%
CHEMBL5028 O14672 ADAM10 83.73% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.16% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.98% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.65% 95.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.46% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.41% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.32% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.24% 97.36%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.89% 97.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.59% 93.00%

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.
Gymnema sylvestre

Cross-Links

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PubChem 14264064
LOTUS LTS0106622
wikiData Q105288825