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2-[4-[16-[5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-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 46f41955-a29d-4123-9356-3a380c3de4ec
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[16-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
SMILES (Isomeric) CC1=C(OC2C1C3(CCC4C(C3C2)CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)O)O)O)O)C)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O
InChI InChI=1S/C50H82O23/c1-19(17-65-45-40(62)37(59)35(57)30(14-51)69-45)5-8-27-20(2)33-29(67-27)12-24-22-7-6-21-11-28(25(54)13-50(21,4)23(22)9-10-49(24,33)3)68-47-41(63)38(60)43(32(16-53)71-47)72-48-42(64)44(36(58)31(15-52)70-48)73-46-39(61)34(56)26(55)18-66-46/h19,21-26,28-48,51-64H,5-18H2,1-4H3
InChI Key PKTQXUALBDBJCD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O23
Molecular Weight 1051.20 g/mol
Exact Mass 1050.52468886 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.40
H-Bond Acceptor 23
H-Bond Donor 14
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[16-[5-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-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 + 0.6879 68.79%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6925 69.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8887 88.87%
P-glycoprotein inhibitior + 0.7395 73.95%
P-glycoprotein substrate + 0.6564 65.64%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8244 82.44%
CYP3A4 inhibition - 0.9320 93.20%
CYP2C9 inhibition - 0.9177 91.77%
CYP2C19 inhibition - 0.9166 91.66%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.9075 90.75%
CYP2C8 inhibition + 0.7252 72.52%
CYP inhibitory promiscuity - 0.9284 92.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5732 57.32%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.5215 52.15%
Skin corrosion - 0.9467 94.67%
Ames mutagenesis - 0.7515 75.15%
Human Ether-a-go-go-Related Gene inhibition + 0.8304 83.04%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9208 92.08%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.9800 98.00%
Acute Oral Toxicity (c) I 0.8055 80.55%
Estrogen receptor binding + 0.8469 84.69%
Androgen receptor binding + 0.7480 74.80%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6491 64.91%
Aromatase binding + 0.6956 69.56%
PPAR gamma + 0.7701 77.01%
Honey bee toxicity - 0.5822 58.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9074 90.74%

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 97.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.10% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.85% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.83% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.02% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.45% 96.38%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.19% 95.17%
CHEMBL4581 P52732 Kinesin-like protein 1 91.80% 93.18%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.06% 83.57%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.77% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.03% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.02% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.36% 97.29%
CHEMBL204 P00734 Thrombin 88.29% 96.01%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.96% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 87.78% 97.79%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.06% 96.37%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.85% 92.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.14% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.78% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.40% 92.88%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.21% 97.47%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 85.09% 91.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.51% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 84.01% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.49% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.45% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.75% 97.33%
CHEMBL2514 O95665 Neurotensin receptor 2 82.63% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.58% 95.83%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.43% 95.58%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.62% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.75% 93.56%
CHEMBL233 P35372 Mu opioid receptor 80.65% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.28% 97.14%

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 stipitatum

Cross-Links

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PubChem 162888205
LOTUS LTS0105244
wikiData Q105210657