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6-Hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one

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 474b2ad6-c249-4752-be98-4834b93f8dcd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI InChI=1S/C44H72O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)5-10-44(56)19(2)30-27(63-44)13-23-21-12-25(46)24-11-20(6-8-42(24,3)22(21)7-9-43(23,30)4)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)26(47)16-58-39/h18-24,26-41,45,47-56H,5-17H2,1-4H3
InChI Key IIIYSIWSTCMYQC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H72O19
Molecular Weight 905.00 g/mol
Exact Mass 904.46678006 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.96
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-Hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-19-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5734 57.34%
Caco-2 - 0.8858 88.58%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7299 72.99%
OATP2B1 inhibitior - 0.8729 87.29%
OATP1B1 inhibitior + 0.8491 84.91%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.4690 46.90%
P-glycoprotein inhibitior + 0.7390 73.90%
P-glycoprotein substrate + 0.6536 65.36%
CYP3A4 substrate + 0.7518 75.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9265 92.65%
CYP2C9 inhibition - 0.9261 92.61%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9583 95.83%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.6258 62.58%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6417 64.17%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.6168 61.68%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6826 68.26%
Human Ether-a-go-go-Related Gene inhibition + 0.7612 76.12%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7033 70.33%
skin sensitisation - 0.9422 94.22%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8912 89.12%
Acute Oral Toxicity (c) I 0.7641 76.41%
Estrogen receptor binding + 0.8460 84.60%
Androgen receptor binding + 0.6682 66.82%
Thyroid receptor binding - 0.5456 54.56%
Glucocorticoid receptor binding + 0.6308 63.08%
Aromatase binding + 0.6655 66.55%
PPAR gamma + 0.7554 75.54%
Honey bee toxicity - 0.6297 62.97%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8173 81.73%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.89% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.62% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.28% 95.93%
CHEMBL2581 P07339 Cathepsin D 93.58% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 93.06% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.88% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.78% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.66% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.98% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.65% 96.77%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.33% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.73% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 89.13% 95.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.80% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.29% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.89% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 87.37% 92.50%
CHEMBL4581 P52732 Kinesin-like protein 1 87.18% 93.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.14% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 87.10% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.74% 95.89%
CHEMBL3837 P07711 Cathepsin L 86.58% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.42% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.58% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.41% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 83.79% 94.75%
CHEMBL1871 P10275 Androgen Receptor 83.65% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.64% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.35% 95.56%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 83.03% 87.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.01% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 81.84% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.32% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.00% 92.62%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.97% 95.36%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.94% 100.00%

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.
Smilax sieboldii

Cross-Links

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PubChem 162965189
LOTUS LTS0115928
wikiData Q105113547