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6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-acetyloxy-4-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-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 2c42d4a1-3405-4b3a-95d7-95996e2cc429
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-acetyloxy-4-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC(=O)OC1C(C(C(OC1OC2CCC3(C4CCC5C6=CC(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C)C)C(=O)O)OC8C(C(C(CO8)O)O)O)O
SMILES (Isomeric) CC(=O)OC1C(C(C(OC1OC2CCC3(C4CCC5C6=CC(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C)C)C(=O)O)OC8C(C(C(CO8)O)O)O)O
InChI InChI=1S/C49H76O19/c1-22(51)63-37-35(58)36(66-40-33(56)30(53)25(52)21-62-40)38(39(59)60)67-42(37)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,18-16-47(23,48)7)43(61)68-41-34(57)32(55)31(54)26(20-50)64-41/h19,23,25-38,40-42,50,52-58H,9-18,20-21H2,1-8H3,(H,59,60)
InChI Key SODWDIOWSDZUPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O19
Molecular Weight 969.10 g/mol
Exact Mass 968.49808019 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-acetyloxy-4-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-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 + 0.7601 76.01%
Caco-2 - 0.8798 87.98%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7740 77.40%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.8414 84.14%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate - 0.5258 52.58%
CYP3A4 substrate + 0.7358 73.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7360 73.60%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6855 68.55%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8032 80.32%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9254 92.54%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding - 0.5145 51.45%
Glucocorticoid receptor binding + 0.7782 77.82%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.8075 80.75%
Honey bee toxicity - 0.6342 63.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6555 65.55%
Fish aquatic toxicity + 0.9585 95.85%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.92% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.39% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.74% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.59% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.32% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.06% 97.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.51% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.07% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 83.61% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.80% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.71% 89.44%
CHEMBL5028 O14672 ADAM10 80.89% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.29% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.16% 89.00%

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.
Symplocos glomerata

Cross-Links

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PubChem 74033543
LOTUS LTS0187775
wikiData Q105256876