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[6-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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 87088bfc-43cf-4072-93e3-2cbffe142519
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)COC(=O)C)O)O)O)C)C)O
SMILES (Isomeric) CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)COC(=O)C)O)O)O)C)C)O
InChI InChI=1S/C43H72O15/c1-20(9-10-27(47)39(5,6)53)29-22(45)16-41(8)26-15-24(56-37-34(52)32(50)31(49)25(57-37)18-54-21(2)44)35-38(3,4)28(58-36-33(51)30(48)23(46)17-55-36)11-12-43(35)19-42(26,43)14-13-40(29,41)7/h20,22-37,45-53H,9-19H2,1-8H3
InChI Key DQRSQCZWGFMALG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O15
Molecular Weight 829.00 g/mol
Exact Mass 828.48712159 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6552 65.52%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7255 72.55%
OATP2B1 inhibitior - 0.8713 87.13%
OATP1B1 inhibitior + 0.8261 82.61%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6469 64.69%
P-glycoprotein inhibitior + 0.7699 76.99%
P-glycoprotein substrate + 0.6001 60.01%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8811 88.11%
CYP3A4 inhibition - 0.9440 94.40%
CYP2C9 inhibition - 0.8021 80.21%
CYP2C19 inhibition - 0.8374 83.74%
CYP2D6 inhibition - 0.9537 95.37%
CYP1A2 inhibition - 0.8942 89.42%
CYP2C8 inhibition + 0.6725 67.25%
CYP inhibitory promiscuity - 0.9716 97.16%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6866 68.66%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.6890 68.90%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis - 0.5932 59.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7337 73.37%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7315 73.15%
skin sensitisation - 0.9036 90.36%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.9166 91.66%
Acute Oral Toxicity (c) I 0.5532 55.32%
Estrogen receptor binding + 0.7404 74.04%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding - 0.5994 59.94%
Glucocorticoid receptor binding + 0.6842 68.42%
Aromatase binding + 0.6782 67.82%
PPAR gamma + 0.7466 74.66%
Honey bee toxicity - 0.6228 62.28%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9147 91.47%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.86% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.32% 85.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.66% 95.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.24% 97.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.74% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.68% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.41% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.25% 96.77%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.63% 85.31%
CHEMBL2581 P07339 Cathepsin D 92.17% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.06% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 91.05% 82.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.71% 95.58%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 89.85% 99.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.52% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.03% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 88.94% 95.93%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.77% 95.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.51% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.35% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.83% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.19% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 85.47% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.28% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.28% 97.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.01% 94.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.38% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.20% 95.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.85% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.82% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.33% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.40% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.39% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.70% 90.24%
CHEMBL5255 O00206 Toll-like receptor 4 81.28% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.75% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.52% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.32% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 80.18% 94.75%

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.
Astragalus tragacantha

Cross-Links

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PubChem 73816188
LOTUS LTS0010088
wikiData Q104987105