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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] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-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 fe9402f4-b454-478e-b61a-31d596945531
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
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] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H78O21S/c1-21-30(51)32(53)35(56)40(64-21)67-38-24(19-49)65-39(37(58)34(38)55)63-20-25-31(52)33(54)36(57)41(66-25)68-42(59)48-16-15-43(2,3)17-23(48)22-9-10-27-45(6)13-12-29(69-70(60,61)62)44(4,5)26(45)11-14-46(27,7)47(22,8)18-28(48)50/h9,21,23-41,49-58H,10-20H2,1-8H3,(H,60,61,62)
InChI Key VPMAVMNCCCVJSK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O21S
Molecular Weight 1023.20 g/mol
Exact Mass 1022.47563067 g/mol
Topological Polar Surface Area (TPSA) 347.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

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] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-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 + 0.8165 81.65%
Caco-2 - 0.8794 87.94%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5813 58.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7481 74.81%
OATP1B3 inhibitior + 0.9055 90.55%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7026 70.26%
BSEP inhibitior + 0.9219 92.19%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.5152 51.52%
CYP3A4 substrate + 0.7312 73.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.8014 80.14%
CYP2C9 inhibition - 0.7532 75.32%
CYP2C19 inhibition - 0.7218 72.18%
CYP2D6 inhibition - 0.8699 86.99%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.7189 71.89%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.5719 57.19%
Eye corrosion - 0.9790 97.90%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7513 75.13%
Skin corrosion - 0.9060 90.60%
Ames mutagenesis - 0.8588 85.88%
Human Ether-a-go-go-Related Gene inhibition + 0.7243 72.43%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.8432 84.32%
skin sensitisation - 0.8341 83.41%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9630 96.30%
Acute Oral Toxicity (c) III 0.6098 60.98%
Estrogen receptor binding + 0.8358 83.58%
Androgen receptor binding + 0.7379 73.79%
Thyroid receptor binding + 0.5595 55.95%
Glucocorticoid receptor binding + 0.7768 77.68%
Aromatase binding + 0.6024 60.24%
PPAR gamma + 0.8318 83.18%
Honey bee toxicity - 0.6515 65.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5005 50.05%
Fish aquatic toxicity + 0.9873 98.73%

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 97.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.68% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.16% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.01% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.86% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.32% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.86% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.55% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.39% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.14% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 88.05% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.95% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.82% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.95% 97.36%
CHEMBL2581 P07339 Cathepsin D 85.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.78% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 84.37% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 83.44% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.66% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.51% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.29% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.27% 86.92%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.59% 93.04%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.32% 89.44%
CHEMBL5028 O14672 ADAM10 80.22% 97.50%

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.
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Cross-Links

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PubChem 73816209
LOTUS LTS0100200
wikiData Q105290864