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2-[4,5-Dihydroxy-2-[4-[14-hydroxy-6-methoxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 e5da2cf4-a78a-4994-be39-014d9198ebc2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-2-[4-[14-hydroxy-6-methoxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H76O19/c1-19(18-59-43-40(37(55)34(52)29(17-48)63-43)64-41-38(56)35(53)32(50)21(3)60-41)9-12-46(58-6)20(2)31-27(65-46)15-26-24-8-7-22-13-23(61-42-39(57)36(54)33(51)28(16-47)62-42)14-30(49)45(22,5)25(24)10-11-44(26,31)4/h7,19-21,23-43,47-57H,8-18H2,1-6H3
InChI Key XGHOUJIJRQMORR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O19
Molecular Weight 933.10 g/mol
Exact Mass 932.49808019 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -1.21
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-2-[4-[14-hydroxy-6-methoxy-7,9,13-trimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7474 74.74%
Caco-2 - 0.8871 88.71%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7129 71.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8657 86.57%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5172 51.72%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.6571 65.71%
CYP3A4 substrate + 0.7488 74.88%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9441 94.41%
CYP2C9 inhibition - 0.9179 91.79%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.9105 91.05%
CYP2C8 inhibition + 0.7266 72.66%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5094 50.94%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.5613 56.13%
Skin corrosion - 0.9417 94.17%
Ames mutagenesis - 0.9370 93.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7971 79.71%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9128 91.28%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8651 86.51%
Acute Oral Toxicity (c) I 0.5855 58.55%
Estrogen receptor binding + 0.8052 80.52%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding - 0.5249 52.49%
Glucocorticoid receptor binding + 0.6124 61.24%
Aromatase binding + 0.6557 65.57%
PPAR gamma + 0.7673 76.73%
Honey bee toxicity - 0.6201 62.01%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8517 85.17%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.87% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.26% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.77% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.67% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.95% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.61% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.03% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.87% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 88.65% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.84% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.59% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.34% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.75% 93.56%
CHEMBL1871 P10275 Androgen Receptor 85.60% 96.43%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.30% 98.46%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.96% 94.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.29% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.01% 91.65%
CHEMBL1937 Q92769 Histone deacetylase 2 83.81% 94.75%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 82.87% 92.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.40% 97.33%
CHEMBL5028 O14672 ADAM10 82.33% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.33% 96.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.10% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.58% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 81.18% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.11% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.90% 97.25%

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.
Allium triquetrum

Cross-Links

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PubChem 72973703
LOTUS LTS0127751
wikiData Q105327601