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Tarecilioside G

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 c8ff1696-8b5e-4c5b-9bd1-250e7bcf0f46
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O15/c1-19(8-9-25(47)38(4,5)53)27-21(46)15-40(7)34-20(45)14-24-37(2,3)26(10-11-41(24)18-42(34,41)13-12-39(27,40)6)56-36-33(31(51)29(49)23(17-44)55-36)57-35-32(52)30(50)28(48)22(16-43)54-35/h19-24,26-36,43-46,48-53H,8-18H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,39-,40+,41-,42+/m1/s1
InChI Key DJOSESNXUIOIAY-BEAMQALRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O15
Molecular Weight 815.00 g/mol
Exact Mass 814.47147152 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,14-dihydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-one

2D Structure

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2D Structure of Tarecilioside G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6078 60.78%
Caco-2 - 0.8855 88.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6939 69.39%
OATP2B1 inhibitior - 0.8720 87.20%
OATP1B1 inhibitior + 0.8010 80.10%
OATP1B3 inhibitior + 0.8998 89.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6617 66.17%
P-glycoprotein inhibitior + 0.7699 76.99%
P-glycoprotein substrate - 0.5815 58.15%
CYP3A4 substrate + 0.7269 72.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.7950 79.50%
CYP2C19 inhibition - 0.8502 85.02%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8924 89.24%
CYP2C8 inhibition + 0.5862 58.62%
CYP inhibitory promiscuity - 0.9717 97.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6989 69.89%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9096 90.96%
Skin irritation - 0.6948 69.48%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.7578 75.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7666 76.66%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.8306 83.06%
skin sensitisation - 0.9134 91.34%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7909 79.09%
Acute Oral Toxicity (c) I 0.5431 54.31%
Estrogen receptor binding + 0.7090 70.90%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding - 0.5928 59.28%
Glucocorticoid receptor binding + 0.6817 68.17%
Aromatase binding + 0.6574 65.74%
PPAR gamma + 0.7345 73.45%
Honey bee toxicity - 0.6266 62.66%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8557 85.57%

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 99.64% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.48% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.65% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.30% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.94% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 94.40% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.75% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.12% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 90.08% 97.79%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.76% 98.05%
CHEMBL237 P41145 Kappa opioid receptor 89.73% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.50% 97.14%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.46% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.31% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.02% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.86% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.81% 93.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.47% 96.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.37% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.22% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.56% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.21% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.14% 92.88%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.90% 95.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.58% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.13% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.61% 82.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.56% 91.07%
CHEMBL236 P41143 Delta opioid receptor 83.33% 99.35%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.31% 94.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.87% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.86% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.79% 93.04%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.71% 89.34%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.22% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.01% 96.77%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.68% 94.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.61% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 80.59% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 80.52% 98.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.16% 89.50%

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.
Tarenna gracilipes

Cross-Links

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PubChem 25098902
LOTUS LTS0268449
wikiData Q104982584