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6-[[8a-(Acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(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 9b61cad3-84d2-4d97-bc4d-306f6aa10ddd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-(acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
SMILES (Isomeric) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)COC(=O)C)O
InChI InChI=1S/C54H82O23/c1-10-23(2)45(69)77-43-42(66)54(22-71-24(3)57)26(17-49(43,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,8)53(25,9)18-31(54)59)73-48-41(76-47-37(64)35(62)34(61)28(19-55)72-47)39(38(65)40(75-48)44(67)68)74-46-36(63)33(60)27(58)20-70-46/h10-11,21,26-43,46-48,55,58-66H,12-20,22H2,1-9H3,(H,67,68)
InChI Key QQDDDPUWYNIMIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H82O23
Molecular Weight 1099.20 g/mol
Exact Mass 1098.52468886 g/mol
Topological Polar Surface Area (TPSA) 365.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -0.48
H-Bond Acceptor 22
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-(Acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(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 - 0.8664 86.64%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7701 77.01%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9552 95.52%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.6265 62.65%
CYP3A4 substrate + 0.7424 74.24%
CYP2C9 substrate - 0.7991 79.91%
CYP2D6 substrate - 0.8930 89.30%
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 + 0.8034 80.34%
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 - 0.8989 89.89%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5978 59.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7366 73.66%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7200 72.00%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7452 74.52%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.5971 59.71%
Glucocorticoid receptor binding + 0.7840 78.40%
Aromatase binding + 0.6024 60.24%
PPAR gamma + 0.8172 81.72%
Honey bee toxicity - 0.6282 62.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5355 53.55%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.62% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.57% 93.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 91.25% 91.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.90% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.86% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.33% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.27% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 88.16% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.23% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.61% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.75% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.49% 94.62%
CHEMBL5028 O14672 ADAM10 85.11% 97.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.34% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.83% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.66% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.63% 92.50%
CHEMBL4302 P08183 P-glycoprotein 1 83.42% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.07% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.74% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.38% 99.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.02% 89.44%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.86% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.29% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.11% 97.36%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.97% 89.67%

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.
Camellia sinensis

Cross-Links

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PubChem 85084999
LOTUS LTS0225759
wikiData Q105155986