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methyl 2-acetyloxy-2-[4-[1-(furan-3-yl)-8a-methyl-3,6-dioxospiro[4,4a,7,8-tetrahydro-1H-isochromene-5,3'-oxirane]-2'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

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 1326fd53-9231-4211-b36c-99e84008fba9
Taxonomy Organoheterocyclic compounds > Benzopyrans
IUPAC Name methyl 2-acetyloxy-2-[4-[1-(furan-3-yl)-8a-methyl-3,6-dioxospiro[4,4a,7,8-tetrahydro-1H-isochromene-5,3'-oxirane]-2'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O10/c1-14-21(23(26(34)35-6)37-15(2)30)27(3,4)12-17(22(14)33)25-29(39-25)18-11-20(32)38-24(16-8-10-36-13-16)28(18,5)9-7-19(29)31/h8,10,12-14,18,21,23-25H,7,9,11H2,1-6H3
InChI Key RDWDRHPKSXHCRK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O10
Molecular Weight 542.60 g/mol
Exact Mass 542.21519728 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-acetyloxy-2-[4-[1-(furan-3-yl)-8a-methyl-3,6-dioxospiro[4,4a,7,8-tetrahydro-1H-isochromene-5,3'-oxirane]-2'-yl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9905 99.05%
Caco-2 - 0.7894 78.94%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8056 80.56%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior - 0.3439 34.39%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9293 92.93%
P-glycoprotein inhibitior + 0.8593 85.93%
P-glycoprotein substrate + 0.5695 56.95%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition + 0.7976 79.76%
CYP2C9 inhibition - 0.8326 83.26%
CYP2C19 inhibition - 0.7731 77.31%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition - 0.7748 77.48%
CYP2C8 inhibition + 0.6898 68.98%
CYP inhibitory promiscuity - 0.7102 71.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4956 49.56%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.7264 72.64%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3667 36.67%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.7974 79.74%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.3579 35.79%
Estrogen receptor binding + 0.7743 77.43%
Androgen receptor binding + 0.7552 75.52%
Thyroid receptor binding + 0.5626 56.26%
Glucocorticoid receptor binding + 0.7875 78.75%
Aromatase binding + 0.5641 56.41%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.7198 71.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9947 99.47%

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 98.77% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.44% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.54% 85.14%
CHEMBL299 P17252 Protein kinase C alpha 91.61% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.09% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.22% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.50% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.37% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.28% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.07% 91.49%
CHEMBL2996 Q05655 Protein kinase C delta 86.59% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 85.76% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.66% 91.24%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.70% 91.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.38% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.00% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.55% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.70% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.58% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.56% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.67% 85.30%

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.
Guarea kunthiana

Cross-Links

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PubChem 163015482
LOTUS LTS0218825
wikiData Q105234500