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(4Z)-4-[(2E,4R,6E)-8-[(2R,3S,6R,8R,10S)-2-ethyl-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,6-dimethylocta-2,6-dienylidene]-6-hydroxy-7-methylisochromen-1-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 a61df7b2-c1d6-454f-95d9-65854f53bfed
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (4Z)-4-[(2E,4R,6E)-8-[(2R,3S,6R,8R,10S)-2-ethyl-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,6-dimethylocta-2,6-dienylidene]-6-hydroxy-7-methylisochromen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H44O6/c1-6-30-22(4)12-13-32(38-30)18-25(33)16-26(37-32)11-10-21(3)14-20(2)8-7-9-24-19-36-31(35)28-15-23(5)29(34)17-27(24)28/h7-10,15,17,20,22,25-26,30,33-34H,6,11-14,16,18-19H2,1-5H3/b8-7+,21-10+,24-9+/t20-,22-,25-,26+,30+,32+/m0/s1
InChI Key SRECUTFLUZBTIJ-XPUZEOAGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O6
Molecular Weight 524.70 g/mol
Exact Mass 524.31378912 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4Z)-4-[(2E,4R,6E)-8-[(2R,3S,6R,8R,10S)-2-ethyl-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4,6-dimethylocta-2,6-dienylidene]-6-hydroxy-7-methylisochromen-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9672 96.72%
Caco-2 - 0.7772 77.72%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8078 80.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.7772 77.72%
P-glycoprotein substrate + 0.6336 63.36%
CYP3A4 substrate + 0.7087 70.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8205 82.05%
CYP3A4 inhibition + 0.6379 63.79%
CYP2C9 inhibition - 0.8707 87.07%
CYP2C19 inhibition - 0.6047 60.47%
CYP2D6 inhibition - 0.8721 87.21%
CYP1A2 inhibition + 0.5951 59.51%
CYP2C8 inhibition + 0.6109 61.09%
CYP inhibitory promiscuity - 0.7445 74.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6448 64.48%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.6415 64.15%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4082 40.82%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5933 59.33%
skin sensitisation - 0.8269 82.69%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8068 80.68%
Acute Oral Toxicity (c) III 0.4563 45.63%
Estrogen receptor binding + 0.8451 84.51%
Androgen receptor binding + 0.6731 67.31%
Thyroid receptor binding + 0.5307 53.07%
Glucocorticoid receptor binding + 0.7828 78.28%
Aromatase binding + 0.6744 67.44%
PPAR gamma + 0.7351 73.51%
Honey bee toxicity - 0.7308 73.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9951 99.51%

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 99.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.85% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.37% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.48% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.05% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.11% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.40% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.59% 97.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.90% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.88% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.36% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 86.14% 95.93%
CHEMBL2535 P11166 Glucose transporter 85.45% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 85.29% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.54% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.45% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.33% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.26% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.12% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.98% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.43% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 82.73% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.88% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.48% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.06% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.37% 99.15%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.20% 96.77%

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 24778285
LOTUS LTS0000368
wikiData Q105259004