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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-[[9-hydroxy-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-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 1d1fc508-0674-414f-9d17-c87e34b0727e
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-[[9-hydroxy-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C(=O)OC)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C(=O)OC)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
InChI InChI=1S/C50H80O20/c1-22-30(54)32(56)36(60)41(65-22)69-38-33(57)31(55)25(20-51)66-42(38)70-39-35(59)34(58)37(40(61)63-8)68-43(39)67-29-13-14-47(4)26(48(29,5)21-52)12-15-50(7)27(47)11-10-23-24-18-45(2,44(62)64-9)19-28(53)46(24,3)16-17-49(23,50)6/h10,22,24-39,41-43,51-60H,11-21H2,1-9H3
InChI Key FVJPJWFXGZQMSA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H80O20
Molecular Weight 1001.20 g/mol
Exact Mass 1000.52429494 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.05
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 10

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-[[9-hydroxy-4-(hydroxymethyl)-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-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 - 0.8979 89.79%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8112 81.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior - 0.2293 22.93%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.8117 81.17%
P-glycoprotein inhibitior + 0.7531 75.31%
P-glycoprotein substrate - 0.5448 54.48%
CYP3A4 substrate + 0.7399 73.99%
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 + 0.7565 75.65%
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 - 0.9036 90.36%
Skin irritation - 0.5824 58.24%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7848 78.48%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9182 91.82%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6840 68.40%
Acute Oral Toxicity (c) III 0.6557 65.57%
Estrogen receptor binding + 0.7857 78.57%
Androgen receptor binding + 0.7448 74.48%
Thyroid receptor binding - 0.5557 55.57%
Glucocorticoid receptor binding + 0.7581 75.81%
Aromatase binding + 0.6384 63.84%
PPAR gamma + 0.8064 80.64%
Honey bee toxicity - 0.6656 66.56%
Biodegradation - 0.7250 72.50%
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 97.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.78% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.72% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.41% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.64% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.22% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.08% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.74% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.09% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.94% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.75% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.47% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.71% 89.00%
CHEMBL5028 O14672 ADAM10 81.58% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.42% 95.89%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.73% 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.
Robinia pseudoacacia
Sophora flavescens

Cross-Links

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PubChem 85112253
LOTUS LTS0184094
wikiData Q105002501