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[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,10-dihydroxy-2,6a,6b,9,9,12a-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 e988e2d2-750f-4fa4-bac5-8c44bd9e4826
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,10-dihydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)O)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)O)O)O)O)CO)O)O)O
InChI InChI=1S/C47H76O18/c1-21-29(50)31(52)34(55)39(61-21)64-37-24(19-48)62-38(36(57)33(37)54)60-20-25-30(51)32(53)35(56)40(63-25)65-41(58)47-16-14-43(4,59)18-23(47)22-8-9-27-44(5)12-11-28(49)42(2,3)26(44)10-13-46(27,7)45(22,6)15-17-47/h8,21,23-40,48-57,59H,9-20H2,1-7H3
InChI Key RBJPMVQLSUUBKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 18
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,10-dihydroxy-2,6a,6b,9,9,12a-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 - 0.8894 88.94%
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 + 0.8851 88.51%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8232 82.32%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate - 0.6104 61.04%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 0.7973 79.73%
CYP2D6 substrate - 0.8649 86.49%
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 + 0.6832 68.32%
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 - 0.9069 90.69%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8940 89.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7584 75.84%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
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 - 0.9257 92.57%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8346 83.46%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding - 0.5392 53.92%
Glucocorticoid receptor binding + 0.7085 70.85%
Aromatase binding + 0.6622 66.22%
PPAR gamma + 0.8165 81.65%
Honey bee toxicity - 0.6766 67.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5005 50.05%
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 98.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.80% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.46% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.20% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 89.32% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.04% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.82% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.51% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.34% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.77% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.20% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.37% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 83.09% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.57% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.55% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.39% 96.90%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.17% 95.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.72% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.33% 96.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.21% 100.00%

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 nodiflorus

Cross-Links

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PubChem 162877509
LOTUS LTS0086474
wikiData Q105233150