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Methyl 6-[[8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-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]-3,4,5-trihydroxyoxane-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 1ebfe9ab-9e7d-45a0-a93f-9e38dbae3b43
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl 6-[[8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-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]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
InChI InChI=1S/C53H84O22/c1-22-39(72-43-36(62)31(57)25(54)20-68-43)35(61)38(64)44(70-22)74-41-32(58)26(55)21-69-46(41)75-47(66)53-17-16-48(2,3)18-24(53)23-10-11-28-50(6)14-13-30(71-45-37(63)33(59)34(60)40(73-45)42(65)67-9)49(4,5)27(50)12-15-51(28,7)52(23,8)19-29(53)56/h10,22,24-41,43-46,54-64H,11-21H2,1-9H3
InChI Key CQOWKXHYGFCJHS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O22
Molecular Weight 1073.20 g/mol
Exact Mass 1072.54542430 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.58
H-Bond Acceptor 22
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-[[8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-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]-3,4,5-trihydroxyoxane-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 + 0.8158 81.58%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8431 84.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4191 41.91%
OATP1B3 inhibitior + 0.8431 84.31%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9552 95.52%
P-glycoprotein inhibitior + 0.7486 74.86%
P-glycoprotein substrate + 0.5494 54.94%
CYP3A4 substrate + 0.7493 74.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.9164 91.64%
CYP2C9 inhibition - 0.8803 88.03%
CYP2C19 inhibition - 0.9085 90.85%
CYP2D6 inhibition - 0.9421 94.21%
CYP1A2 inhibition - 0.8966 89.66%
CYP2C8 inhibition + 0.7525 75.25%
CYP inhibitory promiscuity - 0.9852 98.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5690 56.90%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.6320 63.20%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7517 75.17%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.8319 83.19%
skin sensitisation - 0.8667 86.67%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8381 83.81%
Acute Oral Toxicity (c) III 0.6080 60.80%
Estrogen receptor binding + 0.7958 79.58%
Androgen receptor binding + 0.7387 73.87%
Thyroid receptor binding + 0.5630 56.30%
Glucocorticoid receptor binding + 0.7938 79.38%
Aromatase binding + 0.6534 65.34%
PPAR gamma + 0.8366 83.66%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9540 95.40%

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 98.09% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.20% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.80% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.93% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.71% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL5028 O14672 ADAM10 85.73% 97.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.50% 91.65%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.34% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.26% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.94% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.02% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.98% 94.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.95% 89.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.66% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.62% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.46% 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.
There are no matching plants.

Cross-Links

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PubChem 3733910
LOTUS LTS0256927
wikiData Q105103076