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2-[[22-(2-Methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]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 a4568771-ca47-458a-91e1-c87a10ef3e52
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H58O8/c1-19-15-21-28(31(4,5)40-8)44-36(43-21)17-33(7)23-10-9-22-30(2,3)24(42-29-26(39)25(38)20(37)16-41-29)11-12-34(22)18-35(23,34)14-13-32(33,6)27(19)36/h19-29,37-39H,9-18H2,1-8H3
InChI Key YAZDNQSNQDPZEA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O8
Molecular Weight 618.80 g/mol
Exact Mass 618.41316880 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[22-(2-Methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]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 + 0.7281 72.81%
Caco-2 - 0.8200 82.00%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6277 62.77%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8819 88.19%
P-glycoprotein inhibitior + 0.7153 71.53%
P-glycoprotein substrate + 0.5366 53.66%
CYP3A4 substrate + 0.7228 72.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8204 82.04%
CYP3A4 inhibition - 0.8931 89.31%
CYP2C9 inhibition - 0.7889 78.89%
CYP2C19 inhibition - 0.8419 84.19%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.8543 85.43%
CYP2C8 inhibition + 0.7072 70.72%
CYP inhibitory promiscuity - 0.9609 96.09%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6219 62.19%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.7118 71.18%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7216 72.16%
skin sensitisation - 0.8854 88.54%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8622 86.22%
Acute Oral Toxicity (c) I 0.4266 42.66%
Estrogen receptor binding - 0.5595 55.95%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding - 0.5489 54.89%
Glucocorticoid receptor binding + 0.5927 59.27%
Aromatase binding + 0.6846 68.46%
PPAR gamma + 0.6046 60.46%
Honey bee toxicity - 0.6392 63.92%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8425 84.25%

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 99.37% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.46% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.65% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.36% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.19% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.75% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.55% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.04% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 88.46% 91.49%
CHEMBL259 P32245 Melanocortin receptor 4 88.14% 95.38%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 88.06% 98.99%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.48% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.44% 91.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.05% 85.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.79% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.52% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.18% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.05% 94.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.91% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.09% 92.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.58% 97.31%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.56% 91.24%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.16% 82.38%

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.
Actaea racemosa

Cross-Links

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PubChem 163062505
LOTUS LTS0272144
wikiData Q105345716