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3-(4-Hydroxy-2-methyl-6-oxocyclohexyl)-6a-methyl-9-(4,6,8-trimethyldeca-2,4-dienoyl)-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 2a96c1b9-a897-41b8-b320-b468e54123fc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 3-(4-hydroxy-2-methyl-6-oxocyclohexyl)-6a-methyl-9-(4,6,8-trimethyldeca-2,4-dienoyl)-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILES (Canonical) CCC(C)CC(C)C=C(C)C=CC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4C(CC(CC4=O)O)C
SMILES (Isomeric) CCC(C)CC(C)C=C(C)C=CC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)C4C(CC(CC4=O)O)C
InChI InChI=1S/C32H40O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28-30,33H,7,10,12,15H2,1-6H3
InChI Key IAPUSMZQQSXGDI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O7
Molecular Weight 536.70 g/mol
Exact Mass 536.27740361 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.96
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-oxocyclohexyl)-6a-methyl-9-(4,6,8-trimethyldeca-2,4-dienoyl)-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 + 0.9945 99.45%
Caco-2 - 0.7705 77.05%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6694 66.94%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8036 80.36%
OATP1B3 inhibitior + 0.8582 85.82%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9365 93.65%
P-glycoprotein inhibitior + 0.8463 84.63%
P-glycoprotein substrate + 0.6775 67.75%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8944 89.44%
CYP3A4 inhibition + 0.5441 54.41%
CYP2C9 inhibition - 0.8851 88.51%
CYP2C19 inhibition - 0.9054 90.54%
CYP2D6 inhibition - 0.9615 96.15%
CYP1A2 inhibition - 0.9296 92.96%
CYP2C8 inhibition + 0.6711 67.11%
CYP inhibitory promiscuity - 0.8969 89.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4441 44.41%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9404 94.04%
Skin irritation + 0.5672 56.72%
Skin corrosion - 0.8903 89.03%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3955 39.55%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8096 80.96%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6603 66.03%
Acute Oral Toxicity (c) I 0.4362 43.62%
Estrogen receptor binding + 0.7870 78.70%
Androgen receptor binding + 0.8035 80.35%
Thyroid receptor binding + 0.5296 52.96%
Glucocorticoid receptor binding + 0.7779 77.79%
Aromatase binding + 0.5244 52.44%
PPAR gamma + 0.6584 65.84%
Honey bee toxicity - 0.7595 75.95%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5147 51.47%
Fish aquatic toxicity + 0.9785 97.85%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.37% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.97% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.32% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 89.73% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.42% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.79% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.11% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.78% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.58% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 85.58% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.50% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.80% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.28% 85.31%
CHEMBL340 P08684 Cytochrome P450 3A4 81.79% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.61% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.83% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.79% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.36% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.33% 93.56%

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 76388768
LOTUS LTS0053906
wikiData Q104168572