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2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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 59df8866-e342-4ab2-b102-544b815f6b07
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI InChI=1S/C57H96O28/c1-21(19-75-51-44(70)39(65)36(62)30(16-58)79-51)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-52-46(72)41(67)48(32(18-60)81-52)83-54-47(73)42(68)49(84-53-45(71)40(66)37(63)31(17-59)80-53)33(82-54)20-76-50-43(69)38(64)35(61)23(3)77-50/h21-54,58-74H,6-20H2,1-5H3
InChI Key FPJGYWRVZSOVDV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H96O28
Molecular Weight 1229.40 g/mol
Exact Mass 1228.60881240 g/mol
Topological Polar Surface Area (TPSA) 445.00 Ų
XlogP -3.10
Atomic LogP (AlogP) -5.10
H-Bond Acceptor 28
H-Bond Donor 17
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-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 - 0.5246 52.46%
Caco-2 - 0.8753 87.53%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8817 88.17%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.6782 67.82%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.5921 59.21%
CYP3A4 substrate + 0.7479 74.79%
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 + 0.6443 64.43%
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 - 0.9011 90.11%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7878 78.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7979 79.79%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8843 88.43%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9136 91.36%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8565 85.65%
Androgen receptor binding + 0.6632 66.32%
Thyroid receptor binding + 0.5405 54.05%
Glucocorticoid receptor binding + 0.6521 65.21%
Aromatase binding + 0.6704 67.04%
PPAR gamma + 0.7915 79.15%
Honey bee toxicity - 0.5759 57.59%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
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 98.05% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.90% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.18% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.69% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.98% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.28% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.79% 89.05%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.53% 98.05%
CHEMBL237 P41145 Kappa opioid receptor 92.28% 98.10%
CHEMBL233 P35372 Mu opioid receptor 91.63% 97.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.24% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 91.02% 93.18%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.71% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.62% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.45% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.64% 94.45%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.55% 95.36%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 88.55% 98.46%
CHEMBL2996 Q05655 Protein kinase C delta 87.90% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.36% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.21% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.89% 96.47%
CHEMBL4302 P08183 P-glycoprotein 1 85.64% 92.98%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 85.62% 97.86%
CHEMBL204 P00734 Thrombin 85.51% 96.01%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.34% 92.32%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.26% 97.31%
CHEMBL1871 P10275 Androgen Receptor 84.44% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.18% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.17% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.82% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 83.72% 94.45%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 83.67% 87.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.90% 97.50%
CHEMBL206 P03372 Estrogen receptor alpha 82.43% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.28% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.08% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.07% 92.50%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.51% 97.56%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.27% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.26% 92.94%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.75% 91.71%
CHEMBL242 Q92731 Estrogen receptor beta 80.59% 98.35%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.58% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.39% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.31% 86.33%

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 filicinus

Cross-Links

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PubChem 163015891
LOTUS LTS0261360
wikiData Q104999232