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[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 11-acetyloxy-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,14a,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 8a164586-8575-4126-baa5-1fd0834f89cf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 11-acetyloxy-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC(=O)OC1CC2(C(CCC3(C2C=CC4C3(CCC5(C4C(C(CC5)(C)C)O)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C(C1O)(C)C)C
SMILES (Isomeric) CC(=O)OC1CC2(C(CCC3(C2C=CC4C3(CCC5(C4C(C(CC5)(C)C)O)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C(C1O)(C)C)C
InChI InChI=1S/C44H70O16/c1-20(46)57-22-17-41(6)25(40(4,5)34(22)53)11-12-43(8)26(41)10-9-21-27-35(54)39(2,3)13-15-44(27,16-14-42(21,43)7)38(55)60-37-33(52)31(50)29(48)24(59-37)19-56-36-32(51)30(49)28(47)23(18-45)58-36/h9-10,21-37,45,47-54H,11-19H2,1-8H3
InChI Key CEEILJUMXABARH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O16
Molecular Weight 855.00 g/mol
Exact Mass 854.46638614 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.68
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 11-acetyloxy-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,14a,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 - 0.5000 50.00%
Caco-2 - 0.8834 88.34%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8555 85.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior - 0.2628 26.28%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.7367 73.67%
P-glycoprotein inhibitior + 0.7581 75.81%
P-glycoprotein substrate - 0.6144 61.44%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.8909 89.09%
CYP2C9 inhibition - 0.8997 89.97%
CYP2C19 inhibition - 0.9006 90.06%
CYP2D6 inhibition - 0.9629 96.29%
CYP1A2 inhibition - 0.9065 90.65%
CYP2C8 inhibition + 0.6771 67.71%
CYP inhibitory promiscuity - 0.9710 97.10%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6832 68.32%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7158 71.58%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7910 79.10%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7584 75.84%
skin sensitisation - 0.9306 93.06%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6330 63.30%
Acute Oral Toxicity (c) III 0.6541 65.41%
Estrogen receptor binding + 0.7709 77.09%
Androgen receptor binding + 0.7390 73.90%
Thyroid receptor binding - 0.5527 55.27%
Glucocorticoid receptor binding + 0.7033 70.33%
Aromatase binding + 0.6260 62.60%
PPAR gamma + 0.7889 78.89%
Honey bee toxicity - 0.6619 66.19%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5905 59.05%
Fish aquatic toxicity + 0.9575 95.75%

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 98.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.68% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.26% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.80% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.19% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.57% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.32% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.29% 86.33%
CHEMBL2581 P07339 Cathepsin D 86.48% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.40% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.46% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.09% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.51% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.63% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.51% 94.00%
CHEMBL5028 O14672 ADAM10 82.48% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.01% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.81% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.79% 97.36%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.72% 96.90%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.00% 93.04%

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.
Galium rivale

Cross-Links

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PubChem 162845887
LOTUS LTS0171446
wikiData Q104955580