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(2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-6-(hydroxymethyl)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 acc394d1-e5bd-432b-8ad4-a02e619703de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H56O9/c1-7-40-23-12-17(2)24-19(41-23)14-32(6)21-13-18(36)28-30(3,4)22(43-29-27(39)26(38)25(37)20(15-35)42-29)8-9-34(28)16-33(21,34)11-10-31(24,32)5/h17-29,35-39H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1
InChI Key YSXNGXICERZIKN-PZYQEKFGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H56O9
Molecular Weight 608.80 g/mol
Exact Mass 608.39243336 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]-6-(hydroxymethyl)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 + 0.6641 66.41%
Caco-2 - 0.8463 84.63%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5195 51.95%
OATP2B1 inhibitior - 0.7250 72.50%
OATP1B1 inhibitior + 0.8315 83.15%
OATP1B3 inhibitior + 0.9071 90.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.9444 94.44%
P-glycoprotein inhibitior + 0.6699 66.99%
P-glycoprotein substrate - 0.5833 58.33%
CYP3A4 substrate + 0.7139 71.39%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.8798 87.98%
CYP2C9 inhibition - 0.7634 76.34%
CYP2C19 inhibition - 0.8154 81.54%
CYP2D6 inhibition - 0.9434 94.34%
CYP1A2 inhibition - 0.8850 88.50%
CYP2C8 inhibition + 0.6568 65.68%
CYP inhibitory promiscuity - 0.9444 94.44%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6835 68.35%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9139 91.39%
Skin irritation - 0.7079 70.79%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7135 71.35%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5925 59.25%
skin sensitisation - 0.9090 90.90%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity + 0.6538 65.38%
Acute Oral Toxicity (c) I 0.4582 45.82%
Estrogen receptor binding - 0.5182 51.82%
Androgen receptor binding + 0.7424 74.24%
Thyroid receptor binding - 0.5785 57.85%
Glucocorticoid receptor binding + 0.5679 56.79%
Aromatase binding + 0.6675 66.75%
PPAR gamma + 0.5878 58.78%
Honey bee toxicity - 0.6796 67.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8611 86.11%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.07% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.53% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.48% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.59% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 89.97% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.37% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 88.68% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.65% 92.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.39% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.35% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.75% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.73% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.68% 85.14%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.51% 82.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.91% 96.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.29% 89.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.12% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.47% 89.34%
CHEMBL5255 O00206 Toll-like receptor 4 82.30% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.15% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.14% 95.89%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.09% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.53% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.64% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.47% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.14% 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.
There are no matching plants.

Cross-Links

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PubChem 101346218
LOTUS LTS0150841
wikiData Q105361158