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Methyl 6-[[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-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

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Internal ID 3a96afb1-2514-42c5-bf97-ae5f9adfcd53
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-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(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)CO)C)C)C)C)C(=O)OC)O)O)O)O)O)O)O
InChI InChI=1S/C48H78O19/c1-21-28(52)30(54)33(57)40(63-21)66-35-29(53)24(51)18-62-41(35)67-36-32(56)31(55)34(39(60)61-8)65-42(36)64-27-12-13-45(4)25(46(27,5)20-50)11-14-48(7)26(45)10-9-22-23-17-43(2,19-49)37(58)38(59)44(23,3)15-16-47(22,48)6/h9,21,23-38,40-42,49-59H,10-20H2,1-8H3
InChI Key RGAJPCXQROGYRK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 19
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 6-[[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-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 + 0.7222 72.22%
Caco-2 - 0.9125 91.25%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7988 79.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior - 0.3185 31.85%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8705 87.05%
P-glycoprotein inhibitior + 0.7569 75.69%
P-glycoprotein substrate + 0.5835 58.35%
CYP3A4 substrate + 0.7494 74.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition - 0.9522 95.22%
CYP2C9 inhibition - 0.9331 93.31%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.9087 90.87%
CYP2C8 inhibition + 0.7772 77.72%
CYP inhibitory promiscuity - 0.9751 97.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6236 62.36%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.6013 60.13%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7779 77.79%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7153 71.53%
Acute Oral Toxicity (c) III 0.6181 61.81%
Estrogen receptor binding + 0.8067 80.67%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding - 0.5812 58.12%
Glucocorticoid receptor binding + 0.7060 70.60%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.7986 79.86%
Honey bee toxicity - 0.6879 68.79%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8571 85.71%

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 97.67% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.73% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.42% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.24% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.77% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.14% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.05% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.67% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.67% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.37% 92.78%
CHEMBL221 P23219 Cyclooxygenase-1 85.50% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.28% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.58% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.19% 92.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.81% 97.25%
CHEMBL5028 O14672 ADAM10 83.10% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.01% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.96% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.48% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.15% 90.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.14% 95.50%
CHEMBL2581 P07339 Cathepsin D 80.04% 98.95%

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.
Sophora tonkinensis

Cross-Links

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PubChem 163039029
LOTUS LTS0064214
wikiData Q105235733