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2-[4-[6-Hydroxy-16-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 2fbedfc3-2add-4151-aac5-0a109e8240b5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[6-hydroxy-16-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H82O22/c1-20(17-63-43-39(60)36(57)35(56)30(15-50)67-43)7-12-49(62)21(2)32-29(71-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)66-46-42(70-45-38(59)34(55)28(53)19-65-45)40(61)41(31(16-51)68-46)69-44-37(58)33(54)27(52)18-64-44/h20-46,50-62H,5-19H2,1-4H3
InChI Key LUUDKXDSFSLZPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H82O22
Molecular Weight 1023.20 g/mol
Exact Mass 1022.52977424 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.68
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[6-Hydroxy-16-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 - 0.5246 52.46%
Caco-2 - 0.8835 88.35%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.6680 66.80%
P-glycoprotein inhibitior + 0.7403 74.03%
P-glycoprotein substrate + 0.6025 60.25%
CYP3A4 substrate + 0.7548 75.48%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6439 64.39%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7783 77.83%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8908 89.08%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9319 93.19%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.6464 64.64%
Thyroid receptor binding - 0.5230 52.30%
Glucocorticoid receptor binding + 0.6026 60.26%
Aromatase binding + 0.6841 68.41%
PPAR gamma + 0.7486 74.86%
Honey bee toxicity - 0.5755 57.55%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7523 75.23%

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 98.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.95% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 94.87% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.83% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.51% 96.61%
CHEMBL233 P35372 Mu opioid receptor 94.50% 97.93%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.36% 97.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.05% 97.25%
CHEMBL204 P00734 Thrombin 92.53% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.29% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 91.80% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.54% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.46% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.90% 95.58%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.42% 98.05%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 90.38% 95.36%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.93% 96.21%
CHEMBL4581 P52732 Kinesin-like protein 1 89.70% 93.18%
CHEMBL4302 P08183 P-glycoprotein 1 89.65% 92.98%
CHEMBL2996 Q05655 Protein kinase C delta 88.61% 97.79%
CHEMBL206 P03372 Estrogen receptor alpha 87.08% 97.64%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.18% 97.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.16% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.54% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.18% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.08% 96.47%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 84.06% 87.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.52% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.44% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.27% 92.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.21% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.16% 92.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.94% 92.32%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.74% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.68% 89.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.30% 92.78%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.28% 98.46%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.27% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.04% 93.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.03% 80.33%
CHEMBL1871 P10275 Androgen Receptor 80.75% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.72% 91.24%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.26% 91.71%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.11% 99.17%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.08% 96.67%

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.
Asparagus acutifolius

Cross-Links

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PubChem 163010401
LOTUS LTS0155541
wikiData Q105157654