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2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6,9-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-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 4a209958-8e91-4447-b408-22750df593d3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6,9-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) CC(CCC(C(C)(C)O)O)C1C(CC2(C1(CCC34C2CC(C5C3(C4)CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)OC8C(C(C(C(O8)CO)O)O)O
InChI InChI=1S/C46H78O18/c1-20(8-9-27(50)42(4,5)58)29-24(62-40-36(57)33(54)32(53)25(16-47)63-40)15-44(7)26-14-23(61-38-34(55)30(51)21(48)17-59-38)37-41(2,3)28(64-39-35(56)31(52)22(49)18-60-39)10-11-46(37)19-45(26,46)13-12-43(29,44)6/h20-40,47-58H,8-19H2,1-7H3
InChI Key VYRTUJWKEXWNBO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H78O18
Molecular Weight 919.10 g/mol
Exact Mass 918.51881563 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[15-(5,6-Dihydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethyl-6,9-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-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 - 0.4805 48.05%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.6862 68.62%
P-glycoprotein inhibitior + 0.7555 75.55%
P-glycoprotein substrate + 0.5625 56.25%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8301 83.01%
CYP3A4 inhibition - 0.9472 94.72%
CYP2C9 inhibition - 0.7996 79.96%
CYP2C19 inhibition - 0.8391 83.91%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition - 0.8918 89.18%
CYP2C8 inhibition + 0.6504 65.04%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7333 73.33%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6997 69.97%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9220 92.20%
Acute Oral Toxicity (c) I 0.6066 60.66%
Estrogen receptor binding + 0.6864 68.64%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding - 0.5585 55.85%
Glucocorticoid receptor binding + 0.5974 59.74%
Aromatase binding + 0.6461 64.61%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.6068 60.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8024 80.24%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.08% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.87% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.67% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.26% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.77% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 94.01% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.61% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.96% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.34% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.42% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.34% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.96% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 89.34% 92.98%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.13% 96.21%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.31% 95.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.93% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.92% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.38% 82.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.33% 89.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.20% 97.14%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 87.12% 92.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 87.01% 99.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.71% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.69% 85.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.34% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.76% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.64% 95.89%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 85.38% 92.86%
CHEMBL1937 Q92769 Histone deacetylase 2 85.20% 94.75%
CHEMBL206 P03372 Estrogen receptor alpha 85.16% 97.64%
CHEMBL1977 P11473 Vitamin D receptor 84.63% 99.43%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.62% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.18% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.12% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.91% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 83.90% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.78% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.40% 89.50%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 82.25% 97.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.77% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.50% 91.24%
CHEMBL4581 P52732 Kinesin-like protein 1 81.15% 93.18%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.15% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.04% 92.78%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.99% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 80.64% 98.10%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.55% 94.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.37% 98.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.22% 98.05%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.13% 97.50%

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.
Astragalus pterocephalus

Cross-Links

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PubChem 162960211
LOTUS LTS0263494
wikiData Q105299284