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16-[3,4-Dihydroxy-5-[4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,18,19-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 34c06ec9-d308-4b96-8875-a0b96f3ac671
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3,4-dihydroxy-5-[4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,18,19-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)O)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(CO9)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)O)C)C)OC1
InChI InChI=1S/C50H82O25/c1-18-5-8-50(67-16-18)19(2)31-25(75-50)10-22-20-9-30(56)49(65)12-26(23(54)11-48(49,4)21(20)6-7-47(22,31)3)68-44-38(63)35(60)40(28(14-52)70-44)73-46-42(74-45-37(62)34(59)33(58)27(13-51)69-45)39(64)41(29(15-53)71-46)72-43-36(61)32(57)24(55)17-66-43/h18-46,51-65H,5-17H2,1-4H3
InChI Key PAANZBGJXWVUIR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O25
Molecular Weight 1083.20 g/mol
Exact Mass 1082.51451810 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -5.21
H-Bond Acceptor 25
H-Bond Donor 15
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3,4-Dihydroxy-5-[4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,18,19-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 - 0.8781 87.81%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8750 87.50%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.7712 77.12%
P-glycoprotein inhibitior + 0.7385 73.85%
P-glycoprotein substrate - 0.5526 55.26%
CYP3A4 substrate + 0.7558 75.58%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
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 + 0.7422 74.22%
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 - 0.9037 90.37%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8411 84.11%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8535 85.35%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8751 87.51%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8428 84.28%
Androgen receptor binding + 0.7555 75.55%
Thyroid receptor binding - 0.5179 51.79%
Glucocorticoid receptor binding + 0.5734 57.34%
Aromatase binding + 0.6208 62.08%
PPAR gamma + 0.7702 77.02%
Honey bee toxicity - 0.5338 53.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.52% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.10% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.81% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.48% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.77% 95.50%
CHEMBL204 P00734 Thrombin 92.95% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.41% 100.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 91.96% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.81% 92.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.64% 85.14%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.87% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.05% 89.05%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.90% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 88.41% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.73% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.00% 97.28%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.95% 96.21%
CHEMBL233 P35372 Mu opioid receptor 86.80% 97.93%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.53% 99.17%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.09% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.86% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.69% 92.94%
CHEMBL206 P03372 Estrogen receptor alpha 85.44% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.44% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.03% 97.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.55% 94.50%
CHEMBL259 P32245 Melanocortin receptor 4 83.80% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.61% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.50% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 83.15% 98.10%
CHEMBL1914 P06276 Butyrylcholinesterase 83.14% 95.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.69% 96.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.60% 95.83%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.59% 97.31%
CHEMBL1871 P10275 Androgen Receptor 81.53% 96.43%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.83% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 80.42% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.17% 89.00%

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 karataviense

Cross-Links

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PubChem 163041272
LOTUS LTS0019599
wikiData Q105204321