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16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]icos-6-en-10-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 a04d21a3-57b6-45f1-b8b3-5e90f94d7f25
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]icos-6-en-10-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O19/c1-18(17-58-41-37(55)34(52)32(50)27(14-46)61-41)5-8-25-19(2)31-26(60-25)12-24-22-7-6-20-11-21(9-10-44(20,3)23(22)13-30(49)45(24,31)4)59-42-39(57)36(54)40(29(16-48)63-42)64-43-38(56)35(53)33(51)28(15-47)62-43/h18,20-24,26-29,31-43,46-48,50-57H,5-17H2,1-4H3
InChI Key NCKIAKFOKAYVOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O19
Molecular Weight 917.00 g/mol
Exact Mass 916.46678006 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -1.65
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]icos-6-en-10-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7335 73.35%
Caco-2 - 0.8806 88.06%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8199 81.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.8838 88.38%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6094 60.94%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate + 0.6153 61.53%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8535 85.35%
CYP3A4 inhibition - 0.9519 95.19%
CYP2C9 inhibition - 0.9172 91.72%
CYP2C19 inhibition - 0.9146 91.46%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.8886 88.86%
CYP2C8 inhibition + 0.5548 55.48%
CYP inhibitory promiscuity - 0.8977 89.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5965 59.65%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.5313 53.13%
Skin corrosion - 0.9460 94.60%
Ames mutagenesis - 0.8238 82.38%
Human Ether-a-go-go-Related Gene inhibition + 0.7192 71.92%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.9237 92.37%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8618 86.18%
Acute Oral Toxicity (c) I 0.6061 60.61%
Estrogen receptor binding + 0.8222 82.22%
Androgen receptor binding + 0.7600 76.00%
Thyroid receptor binding - 0.5313 53.13%
Glucocorticoid receptor binding + 0.6394 63.94%
Aromatase binding + 0.6714 67.14%
PPAR gamma + 0.7422 74.22%
Honey bee toxicity - 0.5850 58.50%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9560 95.60%

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 94.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.77% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.20% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 92.48% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.04% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 90.51% 93.18%
CHEMBL4302 P08183 P-glycoprotein 1 89.51% 92.98%
CHEMBL2996 Q05655 Protein kinase C delta 89.22% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.84% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 88.59% 94.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.71% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.68% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.04% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.39% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.86% 96.21%
CHEMBL237 P41145 Kappa opioid receptor 84.78% 98.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.55% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.81% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.66% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.74% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.81% 89.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.11% 96.37%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.09% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.01% 99.23%
CHEMBL2581 P07339 Cathepsin D 80.80% 98.95%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.52% 96.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.30% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.22% 95.89%

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.
Tribulus terrestris

Cross-Links

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PubChem 74029714
LOTUS LTS0229864
wikiData Q105177241