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[6-[[5-(3,4-Dihydroxy-5,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-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 90a5233a-a69c-4c34-a4c8-2485a6991187
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [6-[[5-(3,4-dihydroxy-5,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-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) CC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)C)O)O)O)CO)C
SMILES (Isomeric) CC1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)O)C)(C)C)O)O)O)CO)C
InChI InChI=1S/C49H80O17/c1-23-24(2)62-41(36(57)32(23)53)65-39-27(20-50)63-40(38(59)35(39)56)61-21-28-33(54)34(55)37(58)42(64-28)66-43(60)49-17-15-44(3,4)19-26(49)25-9-10-30-45(5)13-12-31(52)46(6,22-51)29(45)11-14-48(30,8)47(25,7)16-18-49/h9,23-24,26-42,50-59H,10-22H2,1-8H3
InChI Key COVPPKIYSLEJCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O17
Molecular Weight 941.10 g/mol
Exact Mass 940.53955108 g/mol
Topological Polar Surface Area (TPSA) 275.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[5-(3,4-Dihydroxy-5,6-dimethyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-hydroxy-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 - 0.8884 88.84%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8966 89.66%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8227 82.27%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate - 0.5719 57.19%
CYP3A4 substrate + 0.7288 72.88%
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 + 0.7052 70.52%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7655 76.55%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8039 80.39%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8230 82.30%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding - 0.5058 50.58%
Glucocorticoid receptor binding + 0.7114 71.14%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.8142 81.42%
Honey bee toxicity - 0.6806 68.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5850 58.50%
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 98.09% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.61% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.98% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.36% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.31% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.90% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.81% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.43% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.59% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.53% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 82.90% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.68% 86.92%
CHEMBL4302 P08183 P-glycoprotein 1 82.44% 92.98%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.92% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.24% 96.90%

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.
Eleutherococcus brachypus

Cross-Links

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PubChem 162945549
LOTUS LTS0000594
wikiData Q104967329