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4-[4-(3-Dodecyl-2-heptyl-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl)-2-oxobutyl]-2-hydroxy-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

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 93032ddc-25c2-4aa5-84e7-a99619d3e739
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name 4-[4-(3-dodecyl-2-heptyl-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl)-2-oxobutyl]-2-hydroxy-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H64O7/c1-3-5-7-9-10-11-12-13-15-17-24-41(47)27-23-39(46)37(38(41)18-16-14-8-6-4-2)20-19-34(44)30-36-31-35(45)32-42(48-36)29-28-40(49-42)25-21-33(43)22-26-40/h21-23,25-27,35-36,45,47H,3-20,24,28-32H2,1-2H3
InChI Key KGJWSAOIRFQBCA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O7
Molecular Weight 681.00 g/mol
Exact Mass 680.46520438 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 9.04
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[4-(3-Dodecyl-2-heptyl-3-hydroxy-6-oxocyclohexa-1,4-dien-1-yl)-2-oxobutyl]-2-hydroxy-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9729 97.29%
Caco-2 - 0.8192 81.92%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8152 81.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.8984 89.84%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7070 70.70%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.7190 71.90%
CYP3A4 substrate + 0.7130 71.30%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition + 0.5420 54.20%
CYP2C9 inhibition - 0.9251 92.51%
CYP2C19 inhibition - 0.9247 92.47%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.9298 92.98%
CYP2C8 inhibition + 0.6988 69.88%
CYP inhibitory promiscuity - 0.9275 92.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4977 49.77%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9099 90.99%
Skin irritation + 0.5986 59.86%
Skin corrosion - 0.8910 89.10%
Ames mutagenesis - 0.7307 73.07%
Human Ether-a-go-go-Related Gene inhibition - 0.4422 44.22%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8401 84.01%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7232 72.32%
Acute Oral Toxicity (c) I 0.5125 51.25%
Estrogen receptor binding + 0.8210 82.10%
Androgen receptor binding + 0.6693 66.93%
Thyroid receptor binding - 0.5642 56.42%
Glucocorticoid receptor binding + 0.6188 61.88%
Aromatase binding + 0.5527 55.27%
PPAR gamma + 0.5724 57.24%
Honey bee toxicity - 0.8614 86.14%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7184 71.84%
Fish aquatic toxicity + 0.9898 98.98%

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
CHEMBL299 P17252 Protein kinase C alpha 99.08% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.74% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 95.19% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.10% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.77% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.19% 97.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.12% 92.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.52% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.79% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.54% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.35% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.55% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.38% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.10% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.08% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.84% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.67% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.29% 90.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.84% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.76% 96.90%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.83% 96.77%
CHEMBL230 P35354 Cyclooxygenase-2 80.62% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.45% 93.56%

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 85137401
LOTUS LTS0139609
wikiData Q104667077