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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)-4,6a,6b,8a,11,14b-hexamethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 bc812053-68c6-4ea6-80a3-477b2b514a55
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)-4,6a,6b,8a,11,14b-hexamethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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)COC9C(C(C(C(O9)CO)O)O)O)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)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
InChI InChI=1S/C55H90O24/c1-23-32(60)35(63)41(69)47(73-23)78-43-37(65)34(62)27(20-57)75-48(43)79-44-39(67)38(66)42(45(70)71-8)77-49(44)76-31-12-13-52(4)28(53(31,5)21-58)11-14-55(7)29(52)10-9-24-25-17-50(2,18-30(59)51(25,3)15-16-54(24,55)6)22-72-46-40(68)36(64)33(61)26(19-56)74-46/h9,23,25-44,46-49,56-69H,10-22H2,1-8H3
InChI Key LZEPACIGUWZFTN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H90O24
Molecular Weight 1135.30 g/mol
Exact Mass 1134.58220373 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -2.41
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 13

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)-4,6a,6b,8a,11,14b-hexamethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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 + 0.7222 72.22%
Caco-2 - 0.8938 89.38%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7988 79.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8442 84.42%
OATP1B3 inhibitior - 0.3185 31.85%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9200 92.00%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.5189 51.89%
CYP3A4 substrate + 0.7421 74.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.9522 95.22%
CYP2C9 inhibition - 0.9331 93.31%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition + 0.7896 78.96%
CYP inhibitory promiscuity - 0.9751 97.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6236 62.36%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6013 60.13%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8090 80.90%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7625 76.25%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6492 64.92%
Acute Oral Toxicity (c) III 0.6181 61.81%
Estrogen receptor binding + 0.7902 79.02%
Androgen receptor binding + 0.7469 74.69%
Thyroid receptor binding + 0.5554 55.54%
Glucocorticoid receptor binding + 0.7632 76.32%
Aromatase binding + 0.6573 65.73%
PPAR gamma + 0.8146 81.46%
Honey bee toxicity - 0.6863 68.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8571 85.71%

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 97.70% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.27% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.11% 97.36%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.77% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.44% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.33% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.69% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.85% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.34% 99.17%
CHEMBL5028 O14672 ADAM10 84.94% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.58% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.56% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.16% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.59% 95.89%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.06% 94.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.00% 91.65%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.93% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.23% 94.73%

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 tonkinensis

Cross-Links

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PubChem 85138198
LOTUS LTS0052465
wikiData Q105159825