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Methyl 9-formyl-5-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,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 0602e999-55b1-4acb-a145-b5291f83c1b6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 9-formyl-5-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O19/c1-43(2)14-15-48(42(60)61-7)23(16-43)22-8-9-28-44(3)12-11-30(45(4,21-51)27(44)10-13-46(28,5)47(22,6)17-29(48)53)65-41-38(67-40-36(59)34(57)32(55)25(18-49)63-40)37(33(56)26(19-50)64-41)66-39-35(58)31(54)24(52)20-62-39/h8,21,23-41,49-50,52-59H,9-20H2,1-7H3
InChI Key RMAKESVZXWWPDL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O19
Molecular Weight 957.10 g/mol
Exact Mass 956.49808019 g/mol
Topological Polar Surface Area (TPSA) 301.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 19
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 9-formyl-5-hydroxy-10-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,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 + 0.7524 75.24%
Caco-2 - 0.8853 88.53%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7204 72.04%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7332 73.32%
P-glycoprotein inhibitior + 0.7524 75.24%
P-glycoprotein substrate - 0.5543 55.43%
CYP3A4 substrate + 0.7362 73.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.8504 85.04%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9011 90.11%
CYP2C8 inhibition + 0.7054 70.54%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5934 59.34%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.6306 63.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6833 68.33%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.8436 84.36%
Acute Oral Toxicity (c) III 0.7499 74.99%
Estrogen receptor binding + 0.7989 79.89%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding - 0.5503 55.03%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.5914 59.14%
PPAR gamma + 0.7832 78.32%
Honey bee toxicity - 0.6726 67.26%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9235 92.35%

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 98.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.69% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.65% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.31% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.56% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.41% 95.50%
CHEMBL5028 O14672 ADAM10 83.64% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.35% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.83% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.43% 96.77%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.36% 89.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.25% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.16% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.94% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.77% 97.14%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.65% 91.65%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.87% 86.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.63% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 80.59% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.51% 91.07%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.28% 89.44%

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.
Gypsophila paniculata

Cross-Links

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PubChem 75104467
LOTUS LTS0020123
wikiData Q105240652