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[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-5,8,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-4-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

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 b719bb78-94f6-4d2d-8cfb-4737717943bd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-5,8,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-4-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
SMILES (Canonical) CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C(C)C)OC(=O)C
SMILES (Isomeric) CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C(C)C)OC(=O)C
InChI InChI=1S/C34H46O15/c1-16(2)28(38)43-15-33-25(45-19(6)36)22(47-29(39)17(3)4)13-32(10,41)34(33)26(46-20(7)37)23(31(8,9)49-34)24(44-18(5)35)27(33)48-30(40)21-11-12-42-14-21/h11-12,14,16-17,22-27,41H,13,15H2,1-10H3/t22-,23+,24+,25-,26+,27-,32-,33-,34-/m0/s1
InChI Key OTIDWXHYGSOAAU-QYCPHZMYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H46O15
Molecular Weight 694.70 g/mol
Exact Mass 694.28367076 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4S,5R,6S,7R,8R,9R,12R)-5,8,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-4-(2-methylpropanoyloxy)-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.8181 81.81%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7053 70.53%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8009 80.09%
OATP1B3 inhibitior - 0.2146 21.46%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9253 92.53%
P-glycoprotein inhibitior + 0.8362 83.62%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6849 68.49%
CYP2C9 substrate - 0.6015 60.15%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.6959 69.59%
CYP2C9 inhibition - 0.6397 63.97%
CYP2C19 inhibition - 0.7366 73.66%
CYP2D6 inhibition - 0.9447 94.47%
CYP1A2 inhibition - 0.8485 84.85%
CYP2C8 inhibition + 0.6764 67.64%
CYP inhibitory promiscuity - 0.8303 83.03%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4906 49.06%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8862 88.62%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6928 69.28%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5676 56.76%
skin sensitisation - 0.8035 80.35%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6518 65.18%
Acute Oral Toxicity (c) I 0.3953 39.53%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7187 71.87%
Thyroid receptor binding + 0.6162 61.62%
Glucocorticoid receptor binding + 0.6705 67.05%
Aromatase binding + 0.6527 65.27%
PPAR gamma + 0.7374 73.74%
Honey bee toxicity - 0.7809 78.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.9679 96.79%

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 98.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.15% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.06% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 95.27% 97.79%
CHEMBL2581 P07339 Cathepsin D 94.09% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.98% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.91% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.98% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.08% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.22% 90.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.38% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.38% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.18% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.53% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.29% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.10% 94.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.85% 92.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.67% 97.28%

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.
Celastrus gemmata

Cross-Links

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PubChem 163027755
LOTUS LTS0109306
wikiData Q105199653