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6-[(8a-Carboxy-4-formyl-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]-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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 6d43a5f2-940c-4afb-b2e6-dd55dcf32891
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[(8a-carboxy-4-formyl-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]-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H82O24/c1-48(2)13-15-53(47(68)69)16-14-51(5)22(23(53)17-48)7-8-28-49(3)11-10-29(50(4,21-55)27(49)9-12-52(28,51)6)74-46-38(65)39(40(41(77-46)42(66)67)76-44-35(62)30(57)24(56)19-70-44)75-45-37(64)34(61)32(59)26(73-45)20-71-43-36(63)33(60)31(58)25(18-54)72-43/h7,21,23-41,43-46,54,56-65H,8-20H2,1-6H3,(H,66,67)(H,68,69)
InChI Key ZCBOJRSISZDBSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H82O24
Molecular Weight 1103.20 g/mol
Exact Mass 1102.51960348 g/mol
Topological Polar Surface Area (TPSA) 388.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.56
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(8a-Carboxy-4-formyl-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]-5-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-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 - 0.8757 87.57%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7787 77.87%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9170 91.70%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate - 0.5394 53.94%
CYP3A4 substrate + 0.7302 73.02%
CYP2C9 substrate - 0.8127 81.27%
CYP2D6 substrate - 0.8768 87.68%
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 + 0.7405 74.05%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7358 73.58%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8511 85.11%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.5215 52.15%
Glucocorticoid receptor binding + 0.7222 72.22%
Aromatase binding + 0.5996 59.96%
PPAR gamma + 0.8068 80.68%
Honey bee toxicity - 0.6929 69.29%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6655 66.55%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.06% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.11% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.39% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.77% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.44% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.30% 96.77%
CHEMBL226 P30542 Adenosine A1 receptor 87.04% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.89% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.77% 86.33%
CHEMBL2581 P07339 Cathepsin D 85.82% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.73% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.05% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.99% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.67% 92.50%
CHEMBL5028 O14672 ADAM10 82.30% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.22% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.03% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.85% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.75% 95.89%

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.
Xanthoceras sorbifolium

Cross-Links

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PubChem 162884467
LOTUS LTS0144783
wikiData Q105370951