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[(1S,2S,5S,6S,7S,9R,12R)-12-acetyloxy-5-(2-acetyloxyacetyl)oxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl (E)-2-methylbut-2-enoate

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 42f63d82-caa6-4471-bca2-51b0f3389d7b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1S,2S,5S,6S,7S,9R,12R)-12-acetyloxy-5-(2-acetyloxyacetyl)oxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OCC1(C2CC(C3(C(CCC(C3(C2OC(=O)C)O1)(C)O)OC(=O)COC(=O)C)COC(=O)C)OC(=O)C=CC4=CC=CC=C4)C
SMILES (Isomeric) C/C=C(\C)/C(=O)OCC1([C@@H]2C[C@@H]([C@@]3([C@H](CC[C@]([C@]3([C@@H]2OC(=O)C)O1)(C)O)OC(=O)COC(=O)C)COC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C
InChI InChI=1S/C37H46O14/c1-8-22(2)33(43)47-20-34(6)27-18-29(50-30(41)15-14-26-12-10-9-11-13-26)36(21-46-24(4)39)28(49-31(42)19-45-23(3)38)16-17-35(7,44)37(36,51-34)32(27)48-25(5)40/h8-15,27-29,32,44H,16-21H2,1-7H3/b15-14+,22-8+/t27-,28+,29+,32-,34?,35+,36+,37+/m1/s1
InChI Key VMQUIDZZSIFSPK-SLCWSKOMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H46O14
Molecular Weight 714.80 g/mol
Exact Mass 714.28875614 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,5S,6S,7S,9R,12R)-12-acetyloxy-5-(2-acetyloxyacetyl)oxy-6-(acetyloxymethyl)-2-hydroxy-2,10-dimethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-10-yl]methyl (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 - 0.8222 82.22%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7860 78.60%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8350 83.50%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8745 87.45%
P-glycoprotein substrate + 0.5090 50.90%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8909 89.09%
CYP3A4 inhibition - 0.5293 52.93%
CYP2C9 inhibition - 0.5737 57.37%
CYP2C19 inhibition - 0.6092 60.92%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.6864 68.64%
CYP2C8 inhibition + 0.8550 85.50%
CYP inhibitory promiscuity - 0.8515 85.15%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5665 56.65%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.5243 52.43%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6448 64.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7880 78.80%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9121 91.21%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6701 67.01%
Acute Oral Toxicity (c) I 0.3758 37.58%
Estrogen receptor binding + 0.8109 81.09%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.6330 63.30%
Glucocorticoid receptor binding + 0.7817 78.17%
Aromatase binding + 0.6593 65.93%
PPAR gamma + 0.7655 76.55%
Honey bee toxicity - 0.7330 73.30%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9958 99.58%

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 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.83% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.33% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.20% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.87% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.48% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.00% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.75% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.76% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.28% 95.50%
CHEMBL5028 O14672 ADAM10 89.00% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.88% 94.08%
CHEMBL4040 P28482 MAP kinase ERK2 85.14% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.91% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.13% 99.23%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.04% 89.44%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.48% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.75% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 80.32% 97.79%

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.
Denhamia celastroides

Cross-Links

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PubChem 118726323
LOTUS LTS0168266
wikiData Q105289199