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(3,4,5-Trihydroxy-6-methyloxan-2-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 f4371068-6415-4fef-997e-cc6f703694f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3,4,5-trihydroxy-6-methyloxan-2-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H76O19/c1-20-29(52)32(55)35(58)39(62-20)66-41(60)47-13-12-42(2,3)14-22(47)21-8-9-27-43(4)15-23(50)37(59)44(5,19-49)26(43)10-11-45(27,6)46(21,7)16-28(47)64-40-36(33(56)31(54)25(17-48)63-40)65-38-34(57)30(53)24(51)18-61-38/h8,20,22-40,48-59H,9-19H2,1-7H3
InChI Key XQKLYAFIJUZOJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O19
Molecular Weight 945.10 g/mol
Exact Mass 944.49808019 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.28
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4,5-Trihydroxy-6-methyloxan-2-yl) 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 - 0.8809 88.09%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7613 76.13%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7743 77.43%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate - 0.5193 51.93%
CYP3A4 substrate + 0.7306 73.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
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 + 0.7081 70.81%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7359 73.59%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7977 79.77%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8585 85.85%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.7464 74.64%
Thyroid receptor binding - 0.5758 57.58%
Glucocorticoid receptor binding + 0.6673 66.73%
Aromatase binding + 0.6113 61.13%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.6709 67.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5750 57.50%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.44% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.91% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.32% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.94% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.89% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.43% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.21% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.07% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.44% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.38% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.17% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.85% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.43% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.42% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.05% 95.93%
CHEMBL5028 O14672 ADAM10 81.67% 97.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.69% 91.65%

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.
There are no matching plants.

Cross-Links

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PubChem 163042102
LOTUS LTS0260332
wikiData Q105339815