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2-[4-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-(4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-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 66983c0f-56c4-42de-abf6-57dae2bb9b4a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-(4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C
SMILES (Isomeric) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)C)C
InChI InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-39(61)36(58)33(55)21(3)65-45)43(35(57)31(17-53)69-48)71-46-41(63)38(60)42(22(4)66-46)70-47-40(62)37(59)34(56)30(16-52)68-47/h7,19-22,24-48,52-63H,8-18H2,1-6H3
InChI Key OCKBRECFENYRAW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H82O22
Molecular Weight 1047.20 g/mol
Exact Mass 1046.52977424 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.96
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-(4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-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 + 0.7571 75.71%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8796 87.96%
P-glycoprotein inhibitior + 0.7380 73.80%
P-glycoprotein substrate + 0.6159 61.59%
CYP3A4 substrate + 0.7514 75.14%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7747 77.47%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9063 90.63%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.9500 95.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8223 82.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9125 91.25%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8961 89.61%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.8675 86.75%
Androgen receptor binding + 0.7376 73.76%
Thyroid receptor binding + 0.5180 51.80%
Glucocorticoid receptor binding + 0.6293 62.93%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.7994 79.94%
Honey bee toxicity - 0.5995 59.95%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9176 91.76%

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 99.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.36% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.49% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.76% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.17% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.03% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.90% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.15% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 86.90% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.18% 89.05%
CHEMBL2581 P07339 Cathepsin D 86.03% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.97% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.92% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.78% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.51% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 83.80% 98.10%
CHEMBL1937 Q92769 Histone deacetylase 2 82.42% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.25% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.95% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.83% 96.61%

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.
Tacca chantrieri

Cross-Links

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PubChem 73157133
LOTUS LTS0002396
wikiData Q105189413