PlantaeDB Logo
Login Sign-up

Methyl 6-[[9,10-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 bf12c930-f811-4de2-8d30-7459aec031ba
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[[9,10-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)CO)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)C)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
InChI InChI=1S/C49H80O19/c1-21-28(52)30(54)34(58)41(63-21)67-36-31(55)29(53)24(19-50)64-42(36)68-37-33(57)32(56)35(40(61)62-9)66-43(37)65-27-13-14-47(6)25(44(27,2)3)12-15-49(8)26(47)11-10-22-23-18-45(4,20-51)38(59)39(60)46(23,5)16-17-48(22,49)7/h10,21,23-39,41-43,50-60H,11-20H2,1-9H3
InChI Key IYQDVIZPUSAIDN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C49H80O19
Molecular Weight 973.10 g/mol
Exact Mass 972.52938032 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 2.10
Atomic LogP (AlogP) -0.24
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Methyl 6-[[9,10-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7359 73.59%
Caco-2 - 0.9125 91.25%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.8592 85.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7609 76.09%
OATP1B3 inhibitior - 0.4443 44.43%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7637 76.37%
P-glycoprotein inhibitior + 0.7553 75.53%
P-glycoprotein substrate - 0.6296 62.96%
CYP3A4 substrate + 0.7413 74.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.9617 96.17%
CYP2C9 inhibition - 0.8779 87.79%
CYP2C19 inhibition - 0.8808 88.08%
CYP2D6 inhibition - 0.9414 94.14%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition + 0.7525 75.25%
CYP inhibitory promiscuity - 0.9504 95.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.6873 68.73%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7747 77.47%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.9197 91.97%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.7897 78.97%
Acute Oral Toxicity (c) III 0.7345 73.45%
Estrogen receptor binding + 0.7993 79.93%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding - 0.5698 56.98%
Glucocorticoid receptor binding + 0.7147 71.47%
Aromatase binding + 0.6552 65.52%
PPAR gamma + 0.8014 80.14%
Honey bee toxicity - 0.6573 65.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9263 92.63%

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 98.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.74% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.85% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.85% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.77% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.60% 99.17%
CHEMBL2581 P07339 Cathepsin D 85.36% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.21% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.53% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.57% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.40% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.45% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.31% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.12% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.82% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.71% 96.21%
CHEMBL5028 O14672 ADAM10 80.48% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.41% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.18% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 95.89%

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.
Sophora tonkinensis

Cross-Links

Top
PubChem 162983732
LOTUS LTS0041935
wikiData Q105122877