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Methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-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 7f0f7d6c-df9f-4f10-8832-3502638cc18c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H88O24/c1-23-32(59)35(62)40(67)46(73-23)78-42-36(63)34(61)27(20-56)74-47(42)79-43-38(65)37(64)41(44(68)70-8)77-48(43)75-30-13-14-52(4)28(53(30,5)22-57)12-15-55(7)29(52)11-10-24-25-18-50(2,49(69)71-9)19-31(51(25,3)16-17-54(24,55)6)76-45-39(66)33(60)26(58)21-72-45/h10,23,25-43,45-48,56-67H,11-22H2,1-9H3
InChI Key ABLJNBWEDZHMJQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H88O24
Molecular Weight 1133.30 g/mol
Exact Mass 1132.56655367 g/mol
Topological Polar Surface Area (TPSA) 369.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.59
H-Bond Acceptor 24
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6877 68.77%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8112 81.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior - 0.2293 22.93%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.9173 91.73%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.5577 55.77%
CYP3A4 substrate + 0.7471 74.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.8833 88.33%
CYP2C9 inhibition - 0.9285 92.85%
CYP2C19 inhibition - 0.9205 92.05%
CYP2D6 inhibition - 0.9538 95.38%
CYP1A2 inhibition - 0.9078 90.78%
CYP2C8 inhibition + 0.7691 76.91%
CYP inhibitory promiscuity - 0.9806 98.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5987 59.87%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.5824 58.24%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7883 78.83%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9182 91.82%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7386 73.86%
Acute Oral Toxicity (c) III 0.6557 65.57%
Estrogen receptor binding + 0.7754 77.54%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.5645 56.45%
Glucocorticoid receptor binding + 0.7922 79.22%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.8310 83.10%
Honey bee toxicity - 0.6385 63.85%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8974 89.74%

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 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.12% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.33% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.20% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.04% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.81% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.40% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.89% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.70% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.60% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.86% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.51% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.80% 94.00%
CHEMBL5028 O14672 ADAM10 82.70% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.49% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.51% 98.95%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.29% 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.
Sophora flavescens

Cross-Links

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PubChem 85144372
LOTUS LTS0205666
wikiData Q104908671