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Methyl 9-[1-(furan-3-yl)-1-oxopropan-2-yl]-3,4',4',6-tetramethyl-5,6'-dioxospiro[2,4-dioxatricyclo[4.3.1.03,7]decane-10,2'-3,3a-dihydrofuro[3,2-c]pyran]-1-carboxylate

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 b0050aca-f59b-4728-aaf6-6abf2217f1b9
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name methyl 9-[1-(furan-3-yl)-1-oxopropan-2-yl]-3,4',4',6-tetramethyl-5,6'-dioxospiro[2,4-dioxatricyclo[4.3.1.03,7]decane-10,2'-3,3a-dihydrofuro[3,2-c]pyran]-1-carboxylate
SMILES (Canonical) CC(C1CC2C3(C(=O)OC2(OC1(C34CC5C(=CC(=O)OC5(C)C)O4)C(=O)OC)C)C)C(=O)C6=COC=C6
SMILES (Isomeric) CC(C1CC2C3(C(=O)OC2(OC1(C34CC5C(=CC(=O)OC5(C)C)O4)C(=O)OC)C)C)C(=O)C6=COC=C6
InChI InChI=1S/C27H30O10/c1-13(20(29)14-7-8-33-12-14)15-9-18-24(4)21(30)36-25(18,5)37-27(15,22(31)32-6)26(24)11-16-17(34-26)10-19(28)35-23(16,2)3/h7-8,10,12-13,15-16,18H,9,11H2,1-6H3
InChI Key KOJJCPJSNIOLRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30O10
Molecular Weight 514.50 g/mol
Exact Mass 514.18389715 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 9-[1-(furan-3-yl)-1-oxopropan-2-yl]-3,4',4',6-tetramethyl-5,6'-dioxospiro[2,4-dioxatricyclo[4.3.1.03,7]decane-10,2'-3,3a-dihydrofuro[3,2-c]pyran]-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9922 99.22%
Caco-2 - 0.6927 69.27%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7421 74.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7678 76.78%
OATP1B3 inhibitior + 0.8620 86.20%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6452 64.52%
P-glycoprotein inhibitior + 0.8240 82.40%
P-glycoprotein substrate + 0.6663 66.63%
CYP3A4 substrate + 0.6947 69.47%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.9307 93.07%
CYP2C19 inhibition - 0.7766 77.66%
CYP2D6 inhibition - 0.8825 88.25%
CYP1A2 inhibition - 0.8260 82.60%
CYP2C8 inhibition + 0.6316 63.16%
CYP inhibitory promiscuity - 0.7334 73.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Danger 0.4310 43.10%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.8621 86.21%
Skin irritation - 0.7349 73.49%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4103 41.03%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.7235 72.35%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6556 65.56%
Acute Oral Toxicity (c) III 0.4569 45.69%
Estrogen receptor binding + 0.8556 85.56%
Androgen receptor binding + 0.7532 75.32%
Thyroid receptor binding + 0.7085 70.85%
Glucocorticoid receptor binding + 0.8077 80.77%
Aromatase binding + 0.7183 71.83%
PPAR gamma + 0.7490 74.90%
Honey bee toxicity - 0.7900 79.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9825 98.25%

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 97.92% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.89% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 94.75% 83.82%
CHEMBL261 P00915 Carbonic anhydrase I 92.42% 96.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL2039 P27338 Monoamine oxidase B 90.60% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.23% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.82% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.29% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.72% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.22% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.85% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 87.24% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.34% 91.07%
CHEMBL4208 P20618 Proteasome component C5 84.96% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.31% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.97% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.95% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.75% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.57% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.51% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 81.50% 97.79%

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.
Harrisonia brownii

Cross-Links

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PubChem 163192554
LOTUS LTS0257747
wikiData Q105143841