PlantaeDB Logo
Login Sign-up

Methyl 6-[(8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(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

Top
Internal ID f2f58e39-4a56-4ea4-9bd5-e3aaec3fa8f2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[(8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC)C
InChI InChI=1S/C49H78O18/c1-44(2)16-18-49(43(59)61-9)19-17-47(6)23(24(49)20-44)10-11-28-46(5)14-13-29(45(3,4)27(46)12-15-48(28,47)7)64-42-38(67-40-33(55)30(52)25(51)22-62-40)36(35(57)37(66-42)39(58)60-8)65-41-34(56)32(54)31(53)26(21-50)63-41/h10,24-38,40-42,50-57H,11-22H2,1-9H3
InChI Key UTQIMWILFSEMGD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C49H78O18
Molecular Weight 955.10 g/mol
Exact Mass 954.51881563 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 6-[(8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7524 75.24%
Caco-2 - 0.8851 88.51%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8446 84.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7134 71.34%
OATP1B3 inhibitior - 0.3173 31.73%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6671 66.71%
P-glycoprotein inhibitior + 0.7636 76.36%
P-glycoprotein substrate - 0.7231 72.31%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
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 + 0.7241 72.41%
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 - 0.9048 90.48%
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 + 0.6426 64.26%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.9625 96.25%
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 - 0.8214 82.14%
Acute Oral Toxicity (c) III 0.7499 74.99%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding - 0.5809 58.09%
Glucocorticoid receptor binding + 0.7346 73.46%
Aromatase binding + 0.6456 64.56%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.6396 63.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9235 92.35%

Targets

Top

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 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.94% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.18% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.09% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.33% 95.17%
CHEMBL2581 P07339 Cathepsin D 88.67% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.38% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.97% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.47% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.70% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.58% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.43% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.66% 96.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.43% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.16% 92.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.04% 95.83%

Plants that contains it

Top
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.
Aralia chinensis

Cross-Links

Top
PubChem 162851301
LOTUS LTS0211388
wikiData Q105279015