PlantaeDB Logo
Login Sign-up

2-[[2,16-Dihydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-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

Top
Internal ID d110a37a-dada-4c2c-931b-67130e385c52
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[[2,16-dihydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-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/C35H56O11/c1-29(2)19-7-8-20-31(5)28(41)35-25(16(13-36)11-18(45-35)26(46-35)30(3,4)42)32(31,6)21(38)12-34(20)15-33(19,34)10-9-22(29)44-27-24(40)23(39)17(37)14-43-27/h16-28,36-42H,7-15H2,1-6H3
InChI Key HQKSHPGREYROJL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H56O11
Molecular Weight 652.80 g/mol
Exact Mass 652.38226260 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[[2,16-Dihydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4730 47.30%
Caco-2 - 0.8536 85.36%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6241 62.41%
OATP2B1 inhibitior - 0.7253 72.53%
OATP1B1 inhibitior + 0.8537 85.37%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.8450 84.50%
P-glycoprotein inhibitior + 0.6753 67.53%
P-glycoprotein substrate + 0.5799 57.99%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8328 83.28%
CYP3A4 inhibition - 0.9616 96.16%
CYP2C9 inhibition - 0.8383 83.83%
CYP2C19 inhibition - 0.8431 84.31%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8957 89.57%
CYP2C8 inhibition + 0.7479 74.79%
CYP inhibitory promiscuity - 0.9509 95.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6477 64.77%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.7344 73.44%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7203 72.03%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6442 64.42%
skin sensitisation - 0.8986 89.86%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.6072 60.72%
Acute Oral Toxicity (c) I 0.6130 61.30%
Estrogen receptor binding + 0.5568 55.68%
Androgen receptor binding + 0.7515 75.15%
Thyroid receptor binding - 0.5332 53.32%
Glucocorticoid receptor binding - 0.4688 46.88%
Aromatase binding + 0.6468 64.68%
PPAR gamma + 0.6440 64.40%
Honey bee toxicity - 0.6801 68.01%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7053 70.53%

Targets

Top

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 98.95% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.72% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.62% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.32% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 92.21% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.25% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.86% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.02% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.25% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 87.03% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL3837 P07711 Cathepsin L 86.40% 96.61%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.36% 95.17%
CHEMBL259 P32245 Melanocortin receptor 4 86.13% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.07% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.97% 92.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.92% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.81% 95.50%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.72% 94.01%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.42% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 84.60% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.35% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.50% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.68% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.63% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.49% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.65% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.86% 97.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.72% 97.28%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.46% 91.24%

Plants that contains it

Top
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

Top
PubChem 72982010
LOTUS LTS0230231
wikiData Q105032287