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2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-2-yl]methoxy]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 5cf8191b-80a1-42fe-9ed9-046e26b1a40f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H74O19/c1-19(17-58-40-37(54)34(51)31(48)27(15-46)61-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)60-42-39(56)36(53)33(50)29(63-42)18-59-41-38(55)35(52)32(49)28(16-47)62-41/h20-42,46-57H,1,5-18H2,2-4H3
InChI Key CXELPBPGMZWMIL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O19
Molecular Weight 919.10 g/mol
Exact Mass 918.48243013 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -1.86
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-2-yl]methoxy]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 + 0.6654 66.54%
Caco-2 - 0.8828 88.28%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6422 64.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8786 87.86%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6871 68.71%
P-glycoprotein inhibitior + 0.7356 73.56%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7431 74.31%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9082 90.82%
CYP2C9 inhibition - 0.9013 90.13%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.6631 66.31%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9070 90.70%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.6786 67.86%
Human Ether-a-go-go-Related Gene inhibition + 0.7854 78.54%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7968 79.68%
skin sensitisation - 0.9084 90.84%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7593 75.93%
Acute Oral Toxicity (c) I 0.7360 73.60%
Estrogen receptor binding + 0.8092 80.92%
Androgen receptor binding + 0.6399 63.99%
Thyroid receptor binding - 0.5575 55.75%
Glucocorticoid receptor binding + 0.5874 58.74%
Aromatase binding + 0.6866 68.66%
PPAR gamma + 0.7384 73.84%
Honey bee toxicity - 0.6274 62.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9517 95.17%

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 98.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL233 P35372 Mu opioid receptor 95.87% 97.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.34% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 95.30% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.08% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 94.75% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.77% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 92.98% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.78% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.99% 97.25%
CHEMBL204 P00734 Thrombin 90.81% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.34% 94.45%
CHEMBL1871 P10275 Androgen Receptor 89.67% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.18% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 88.74% 97.79%
CHEMBL4581 P52732 Kinesin-like protein 1 87.67% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 85.37% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.33% 96.77%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.26% 98.46%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.90% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.07% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.67% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 81.04% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.70% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.66% 95.36%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 78172801
LOTUS LTS0169877
wikiData Q104971785