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Methyl 4,5-dihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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]-3-(3,4,5-trihydroxyoxan-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 a5fb2a5f-5193-4cbe-bfaf-a2b2b58cbbf0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 4,5-dihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H76O20/c1-43(2)12-14-48(42(61)68-40-33(58)30(55)29(54)25(18-49)64-40)15-13-46(5)21(22(48)16-43)8-9-27-44(3)17-23(51)37(45(4,20-50)26(44)10-11-47(27,46)6)67-41-34(59)31(56)35(36(66-41)38(60)62-7)65-39-32(57)28(53)24(52)19-63-39/h8,22-37,39-41,49-59H,9-20H2,1-7H3
InChI Key XXZXVBSPBWKPAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -1.10
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 4,5-dihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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]-3-(3,4,5-trihydroxyoxan-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 - 0.8855 88.55%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9039 90.39%
P-glycoprotein inhibitior + 0.7531 75.31%
P-glycoprotein substrate - 0.5141 51.41%
CYP3A4 substrate + 0.7320 73.20%
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 + 0.7415 74.15%
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 - 0.9035 90.35%
Skin irritation - 0.6306 63.06%
Skin corrosion - 0.9434 94.34%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7623 76.23%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5762 57.62%
Acute Oral Toxicity (c) III 0.7499 74.99%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7807 78.07%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.8164 81.64%
Honey bee toxicity - 0.6651 66.51%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
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 99.26% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.58% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.89% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.67% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.77% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.25% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.68% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.17% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.29% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.86% 97.25%
CHEMBL2916 O14746 Telomerase reverse transcriptase 85.78% 90.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.46% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.68% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.35% 96.90%
CHEMBL2581 P07339 Cathepsin D 82.06% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.88% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.53% 91.24%
CHEMBL5028 O14672 ADAM10 80.99% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.75% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.13% 92.62%

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.
Meliosma lanceolata

Cross-Links

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PubChem 85238310
LOTUS LTS0119455
wikiData Q105344395