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[3-(1-acetyloxyethyl)-1,6-bis(2-methylbutanoyloxy)-4-(2-methyloxiran-2-yl)-2-oxospiro[3,3a,4,5,6,7a-hexahydro-1H-indene-7,2'-oxirane]-5-yl] 4-acetyloxy-3-methylpent-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 46ace3d3-d6e1-4442-a6df-410b59cff4a5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [3-(1-acetyloxyethyl)-1,6-bis(2-methylbutanoyloxy)-4-(2-methyloxiran-2-yl)-2-oxospiro[3,3a,4,5,6,7a-hexahydro-1H-indene-7,2'-oxirane]-5-yl] 4-acetyloxy-3-methylpent-2-enoate
SMILES (Canonical) CCC(C)C(=O)OC1C2C(C(C(C(C23CO3)OC(=O)C(C)CC)OC(=O)C=C(C)C(C)OC(=O)C)C4(CO4)C)C(C1=O)C(C)OC(=O)C
SMILES (Isomeric) CCC(C)C(=O)OC1C2C(C(C(C(C23CO3)OC(=O)C(C)CC)OC(=O)C=C(C)C(C)OC(=O)C)C4(CO4)C)C(C1=O)C(C)OC(=O)C
InChI InChI=1S/C35H50O13/c1-11-16(3)32(40)47-29-27-25(24(28(29)39)20(7)45-22(9)37)26(34(10)14-42-34)30(46-23(38)13-18(5)19(6)44-21(8)36)31(35(27)15-43-35)48-33(41)17(4)12-2/h13,16-17,19-20,24-27,29-31H,11-12,14-15H2,1-10H3
InChI Key KBIWUMHYWKJJQU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H50O13
Molecular Weight 678.80 g/mol
Exact Mass 678.32514165 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 13
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-(1-acetyloxyethyl)-1,6-bis(2-methylbutanoyloxy)-4-(2-methyloxiran-2-yl)-2-oxospiro[3,3a,4,5,6,7a-hexahydro-1H-indene-7,2'-oxirane]-5-yl] 4-acetyloxy-3-methylpent-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 + 0.9907 99.07%
Caco-2 - 0.8095 80.95%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6252 62.52%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8503 85.03%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9804 98.04%
P-glycoprotein inhibitior + 0.8572 85.72%
P-glycoprotein substrate + 0.5554 55.54%
CYP3A4 substrate + 0.6638 66.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8918 89.18%
CYP3A4 inhibition - 0.8051 80.51%
CYP2C9 inhibition - 0.7540 75.40%
CYP2C19 inhibition - 0.6815 68.15%
CYP2D6 inhibition - 0.9282 92.82%
CYP1A2 inhibition - 0.7155 71.55%
CYP2C8 inhibition + 0.5143 51.43%
CYP inhibitory promiscuity - 0.5896 58.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5391 53.91%
Eye corrosion - 0.9751 97.51%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.6632 66.32%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.6201 62.01%
Human Ether-a-go-go-Related Gene inhibition - 0.5988 59.88%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5436 54.36%
skin sensitisation - 0.6501 65.01%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5896 58.96%
Acute Oral Toxicity (c) III 0.5120 51.20%
Estrogen receptor binding + 0.7495 74.95%
Androgen receptor binding + 0.6861 68.61%
Thyroid receptor binding - 0.5426 54.26%
Glucocorticoid receptor binding + 0.7992 79.92%
Aromatase binding + 0.6823 68.23%
PPAR gamma + 0.7497 74.97%
Honey bee toxicity - 0.6642 66.42%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.53% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.38% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.93% 89.34%
CHEMBL2413 P32246 C-C chemokine receptor type 1 92.39% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.83% 96.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.86% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.68% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 85.41% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 84.37% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.36% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.75% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.52% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.37% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.30% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 82.02% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.79% 99.23%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.59% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.52% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.38% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.74% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.50% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.33% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.11% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.06% 94.33%

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.
Rugelia nudicaulis

Cross-Links

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PubChem 163052160
LOTUS LTS0161413
wikiData Q105138271