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4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)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 6f662708-e760-4d41-bc45-71fa23afaba1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H88O24/c1-49(2)14-15-54(21-58)23(16-49)22-8-9-28-51(5)12-11-30(50(3,4)27(51)10-13-52(28,6)53(22,7)17-29(54)59)74-48-43(78-46-38(67)35(64)32(61)25(19-56)72-46)40(39(68)41(76-48)44(69)70)75-47-42(36(65)33(62)26(20-57)73-47)77-45-37(66)34(63)31(60)24(18-55)71-45/h8,23-43,45-48,55-68H,9-21H2,1-7H3,(H,69,70)
InChI Key LCUYLFDTSIUOCT-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O24
Molecular Weight 1121.30 g/mol
Exact Mass 1120.56655367 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -2.50
H-Bond Acceptor 23
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)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 + 0.7891 78.91%
Caco-2 - 0.8925 89.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7550 75.50%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8928 89.28%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate - 0.7911 79.11%
CYP3A4 substrate + 0.7275 72.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7067 70.67%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8624 86.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7477 74.77%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8973 89.73%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8882 88.82%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7970 79.70%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding - 0.5279 52.79%
Glucocorticoid receptor binding + 0.7118 71.18%
Aromatase binding + 0.6368 63.68%
PPAR gamma + 0.7999 79.99%
Honey bee toxicity - 0.6909 69.09%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9411 94.11%

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 95.26% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.13% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.46% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.58% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.86% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.17% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.73% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.53% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.34% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.97% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.77% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.30% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.81% 93.00%
CHEMBL5028 O14672 ADAM10 80.80% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.65% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.27% 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.
Camellia japonica

Cross-Links

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PubChem 73816498
LOTUS LTS0100311
wikiData Q105150005