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2-[[6-Hydroxy-15-[5-hydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 e0108d5c-85a7-4d68-af4e-c14af53d5d49
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[[6-hydroxy-15-[5-hydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)O)(C)C)C)C(C)CCC(C(C)(C)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)O)(C)C)C)C(C)CCC(C(C)(C)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)O
InChI InChI=1S/C48H82O19/c1-20(9-10-28(52)44(5,6)67-42-38(61)35(58)32(55)25(18-50)66-42)29-23(64-41-37(60)34(57)31(54)24(17-49)65-41)16-46(8)26-15-22(63-40-36(59)33(56)30(53)21(2)62-40)39-43(3,4)27(51)11-12-48(39)19-47(26,48)14-13-45(29,46)7/h20-42,49-61H,9-19H2,1-8H3
InChI Key PYNNAAPVFOJBOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82O19
Molecular Weight 963.20 g/mol
Exact Mass 962.54503038 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.22
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-Hydroxy-15-[5-hydroxy-6-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]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 - 0.4805 48.05%
Caco-2 - 0.8785 87.85%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.5846 58.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8590 85.90%
OATP1B3 inhibitior + 0.9122 91.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.7827 78.27%
P-glycoprotein inhibitior + 0.7543 75.43%
P-glycoprotein substrate + 0.5694 56.94%
CYP3A4 substrate + 0.7172 71.72%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
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 + 0.6270 62.70%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7424 74.24%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6718 67.18%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9008 90.08%
Acute Oral Toxicity (c) I 0.6066 60.66%
Estrogen receptor binding + 0.7125 71.25%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding - 0.5303 53.03%
Glucocorticoid receptor binding + 0.6138 61.38%
Aromatase binding + 0.6502 65.02%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.6205 62.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.38% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.05% 97.09%
CHEMBL240 Q12809 HERG 96.30% 89.76%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.03% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.90% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.89% 96.21%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 91.88% 92.50%
CHEMBL2581 P07339 Cathepsin D 90.91% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 89.55% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.96% 92.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.84% 98.05%
CHEMBL206 P03372 Estrogen receptor alpha 88.41% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 87.43% 92.86%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.74% 92.78%
CHEMBL226 P30542 Adenosine A1 receptor 86.38% 95.93%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.67% 99.17%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.21% 99.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.97% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.89% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.75% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.68% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.34% 94.75%
CHEMBL3837 P07711 Cathepsin L 84.30% 96.61%
CHEMBL1741186 P51449 Nuclear receptor ROR-gamma 84.18% 99.17%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.06% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%
CHEMBL259 P32245 Melanocortin receptor 4 83.67% 95.38%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 83.62% 97.34%
CHEMBL237 P41145 Kappa opioid receptor 83.49% 98.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.38% 97.36%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.22% 92.94%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.11% 82.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.51% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.21% 96.95%
CHEMBL1977 P11473 Vitamin D receptor 82.04% 99.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.84% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.75% 95.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.56% 97.31%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.26% 89.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.78% 92.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.71% 90.08%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.68% 95.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.64% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.64% 98.75%
CHEMBL3589 P55263 Adenosine kinase 80.43% 98.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.43% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.15% 95.83%

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 amblolepis
Fagopyrum esculentum

Cross-Links

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PubChem 163032085
LOTUS LTS0257398
wikiData Q105269036