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1-(4-Acetyloxy-5-methyl-8-phenyloct-7-enyl)-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnon-8-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

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 68cd36cb-7830-4681-a558-ec697ac952be
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name 1-(4-acetyloxy-5-methyl-8-phenyloct-7-enyl)-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnon-8-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
SMILES (Canonical) CC(CC=CC1=CC=CC=C1)C(CCCC23C(C(C(O2)(C(C(O3)C(=O)OC)(C(=O)O)O)C(=O)O)OC(=O)CCCCCCC=CC4=CC=CC=C4)O)OC(=O)C
SMILES (Isomeric) CC(CC=CC1=CC=CC=C1)C(CCCC23C(C(C(O2)(C(C(O3)C(=O)OC)(C(=O)O)O)C(=O)O)OC(=O)CCCCCCC=CC4=CC=CC=C4)O)OC(=O)C
InChI InChI=1S/C42H52O14/c1-28(18-16-24-31-22-13-9-14-23-31)32(53-29(2)43)25-17-27-40-34(45)35(42(56-40,39(49)50)41(51,38(47)48)36(55-40)37(46)52-3)54-33(44)26-15-7-5-4-6-10-19-30-20-11-8-12-21-30/h8-14,16,19-24,28,32,34-36,45,51H,4-7,15,17-18,25-27H2,1-3H3,(H,47,48)(H,49,50)
InChI Key UMRSLRVBTJSMDE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52O14
Molecular Weight 780.90 g/mol
Exact Mass 780.33570633 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(4-Acetyloxy-5-methyl-8-phenyloct-7-enyl)-4,7-dihydroxy-3-methoxycarbonyl-6-(9-phenylnon-8-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6198 61.98%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7150 71.50%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8185 81.85%
OATP1B3 inhibitior - 0.2648 26.48%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9833 98.33%
P-glycoprotein inhibitior + 0.7681 76.81%
P-glycoprotein substrate + 0.7227 72.27%
CYP3A4 substrate + 0.6949 69.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.8497 84.97%
CYP2C9 inhibition - 0.8307 83.07%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.8617 86.17%
CYP2C8 inhibition + 0.7166 71.66%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6072 60.72%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.6809 68.09%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6803 68.03%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7294 72.94%
Acute Oral Toxicity (c) I 0.4988 49.88%
Estrogen receptor binding + 0.8450 84.50%
Androgen receptor binding + 0.7511 75.11%
Thyroid receptor binding + 0.5799 57.99%
Glucocorticoid receptor binding + 0.7509 75.09%
Aromatase binding + 0.5449 54.49%
PPAR gamma + 0.7452 74.52%
Honey bee toxicity - 0.7098 70.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9930 99.30%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.15% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.53% 96.00%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.48% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 95.47% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.52% 94.62%
CHEMBL3401 O75469 Pregnane X receptor 91.91% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.10% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.36% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.75% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.14% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.74% 95.56%
CHEMBL5028 O14672 ADAM10 85.60% 97.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.43% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.36% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.99% 91.19%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.82% 89.44%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.14% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 482276
LOTUS LTS0045825
wikiData Q104198382