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[(1R,2R,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

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 d15b9cef-ae0c-46df-91ad-762f96861597
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name [(1R,2R,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C2C=C3C(CCC4(C3CC(=O)OC4C5=COC=C5)C)C(C2=O)(C(C1(C)C)CC(=O)OC)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@@H]1[C@@H]2C=C3[C@@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C
InChI InChI=1S/C32H40O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h8,10,12-13,16,20-23,27-28H,9,11,14-15H2,1-7H3/b17-8+/t20-,21-,22+,23+,27+,28-,31-,32-/m1/s1
InChI Key ZUPIHFVWSWCKSD-AMRCLVFXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O8
Molecular Weight 552.70 g/mol
Exact Mass 552.27231823 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 8
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 [(1R,2R,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-14-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 - 0.7184 71.84%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8326 83.26%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior - 0.6172 61.72%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9936 99.36%
P-glycoprotein inhibitior + 0.8801 88.01%
P-glycoprotein substrate + 0.6274 62.74%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 0.8169 81.69%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition + 0.7960 79.60%
CYP2C9 inhibition - 0.7754 77.54%
CYP2C19 inhibition - 0.8086 80.86%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.8292 82.92%
CYP2C8 inhibition + 0.6887 68.87%
CYP inhibitory promiscuity - 0.5901 59.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5245 52.45%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8882 88.82%
Skin irritation - 0.6856 68.56%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6648 66.48%
Human Ether-a-go-go-Related Gene inhibition + 0.8343 83.43%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8388 83.88%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5527 55.27%
Acute Oral Toxicity (c) I 0.5641 56.41%
Estrogen receptor binding + 0.8529 85.29%
Androgen receptor binding + 0.6854 68.54%
Thyroid receptor binding + 0.5920 59.20%
Glucocorticoid receptor binding + 0.8515 85.15%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.7625 76.25%
Honey bee toxicity - 0.7494 74.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9969 99.69%

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 99.21% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.47% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.75% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.17% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.46% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.44% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.84% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.11% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.24% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.67% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.11% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.81% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.50% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.31% 97.79%
CHEMBL2581 P07339 Cathepsin D 82.28% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.22% 91.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.19% 92.88%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.97% 82.69%
CHEMBL5028 O14672 ADAM10 80.69% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.35% 92.50%

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.
Cedrela odorata

Cross-Links

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PubChem 163195658
LOTUS LTS0126704
wikiData Q105384026