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3-(4-Hydroxy-2-methyl-6-oxocyclohexen-1-yl)-6a-methyl-9-(2-methyloctanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

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 0f0ea070-af13-4753-8940-26d232303fee
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name 3-(4-hydroxy-2-methyl-6-oxocyclohexen-1-yl)-6a-methyl-9-(2-methyloctanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H34O7/c1-5-6-7-8-9-15(2)26(32)24-25-19-14-34-21(23-16(3)10-18(29)13-20(23)30)11-17(19)12-22(31)28(25,4)35-27(24)33/h11-12,14-15,18,24-25,29H,5-10,13H2,1-4H3
InChI Key GKKNMNFXYPXAOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34O7
Molecular Weight 482.60 g/mol
Exact Mass 482.23045342 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(4-Hydroxy-2-methyl-6-oxocyclohexen-1-yl)-6a-methyl-9-(2-methyloctanoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.6196 61.96%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7513 75.13%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.9093 90.93%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8396 83.96%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.6095 60.95%
CYP3A4 substrate + 0.6715 67.15%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.8878 88.78%
CYP3A4 inhibition + 0.6212 62.12%
CYP2C9 inhibition - 0.9239 92.39%
CYP2C19 inhibition - 0.9404 94.04%
CYP2D6 inhibition - 0.9550 95.50%
CYP1A2 inhibition - 0.9171 91.71%
CYP2C8 inhibition + 0.5250 52.50%
CYP inhibitory promiscuity - 0.9270 92.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4317 43.17%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9503 95.03%
Skin irritation + 0.6641 66.41%
Skin corrosion - 0.8899 88.99%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4844 48.44%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8726 87.26%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5462 54.62%
Acute Oral Toxicity (c) I 0.4287 42.87%
Estrogen receptor binding + 0.7145 71.45%
Androgen receptor binding + 0.7734 77.34%
Thyroid receptor binding - 0.5763 57.63%
Glucocorticoid receptor binding + 0.8562 85.62%
Aromatase binding + 0.5976 59.76%
PPAR gamma + 0.5635 56.35%
Honey bee toxicity - 0.8905 89.05%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6684 66.84%
Fish aquatic toxicity + 0.9875 98.75%

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
CHEMBL2581 P07339 Cathepsin D 98.34% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.71% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.99% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.81% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.87% 85.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.81% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.69% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.15% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.64% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 88.55% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.05% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.00% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.25% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.21% 92.86%
CHEMBL2996 Q05655 Protein kinase C delta 86.15% 97.79%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.68% 93.99%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.17% 97.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.09% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.06% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.64% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.25% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.62% 94.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.31% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.67% 96.47%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.36% 94.80%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.25% 91.38%
CHEMBL299 P17252 Protein kinase C alpha 80.17% 98.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.04% 96.38%

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.
There are no matching plants.

Cross-Links

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PubChem 73068007
LOTUS LTS0233653
wikiData Q104167250