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Methyl 3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 274d5d71-816d-4743-8990-68d080183235
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C49H78O20/c1-44(2)13-15-49(43(62)69-41-33(58)31(56)29(54)25(20-51)65-41)16-14-47(6)21(22(49)17-44)9-10-27-46(5)18-23(52)38(45(3,4)26(46)11-12-48(27,47)7)68-42-35(60)36(34(59)37(67-42)39(61)63-8)66-40-32(57)30(55)28(53)24(19-50)64-40/h9,22-38,40-42,50-60H,10-20H2,1-8H3
InChI Key VYTMSLVONKJZFB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H78O20
Molecular Weight 987.10 g/mol
Exact Mass 986.50864487 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 2.10
Atomic LogP (AlogP) -0.71
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 + 0.7524 75.24%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7977 79.77%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8991 89.91%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate - 0.6182 61.82%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8735 87.35%
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 + 0.7038 70.38%
CYP inhibitory promiscuity - 0.9771 97.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5934 59.34%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.6306 63.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7433 74.33%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6011 60.11%
Acute Oral Toxicity (c) III 0.7499 74.99%
Estrogen receptor binding + 0.7912 79.12%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding - 0.5194 51.94%
Glucocorticoid receptor binding + 0.7859 78.59%
Aromatase binding + 0.6312 63.12%
PPAR gamma + 0.8107 81.07%
Honey bee toxicity - 0.6658 66.58%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
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 99.52% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.07% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.26% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.40% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.11% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.28% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.84% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.70% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.53% 98.95%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.96% 95.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.94% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.92% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.59% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.61% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.51% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.13% 86.33%

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.
Caryocar villosum

Cross-Links

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PubChem 73035194
LOTUS LTS0241880
wikiData Q105299330