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[(1R,3R)-1-[(1S,2R,6R)-1,2-dimethyl-3-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]-3-[(3R,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]butyl] (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 2977224a-0059-4cbb-8130-c8521630670c
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1R,3R)-1-[(1S,2R,6R)-1,2-dimethyl-3-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]-3-[(3R,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]butyl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC(CC(C)C1CC(OC1=O)C2=COC=C2)C3(C(=O)CCC4C3(O4)C)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@H](C[C@@H](C)[C@H]1C[C@@H](OC1=O)C2=COC=C2)[C@]3(C(=O)CC[C@@H]4[C@]3(O4)C)C
InChI InChI=1S/C25H32O7/c1-6-14(2)22(27)31-21(24(4)19(26)7-8-20-25(24,5)32-20)11-15(3)17-12-18(30-23(17)28)16-9-10-29-13-16/h6,9-10,13,15,17-18,20-21H,7-8,11-12H2,1-5H3/b14-6+/t15-,17-,18-,20-,21-,24-,25-/m1/s1
InChI Key BIFKZMRQMUVZIN-QTCIOXTCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32O7
Molecular Weight 444.50 g/mol
Exact Mass 444.21480336 g/mol
Topological Polar Surface Area (TPSA) 95.30 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.31
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3R)-1-[(1S,2R,6R)-1,2-dimethyl-3-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]-3-[(3R,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]butyl] (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 + 0.9883 98.83%
Caco-2 - 0.6215 62.15%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7394 73.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7748 77.48%
OATP1B3 inhibitior + 0.8863 88.63%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9682 96.82%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate + 0.5656 56.56%
CYP3A4 substrate + 0.6789 67.89%
CYP2C9 substrate - 0.8297 82.97%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.5752 57.52%
CYP2C9 inhibition - 0.7467 74.67%
CYP2C19 inhibition - 0.7418 74.18%
CYP2D6 inhibition - 0.9375 93.75%
CYP1A2 inhibition - 0.6231 62.31%
CYP2C8 inhibition + 0.4726 47.26%
CYP inhibitory promiscuity - 0.7331 73.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5738 57.38%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9435 94.35%
Skin irritation - 0.6357 63.57%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8554 85.54%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6890 68.90%
skin sensitisation - 0.7898 78.98%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.6392 63.92%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5766 57.66%
Acute Oral Toxicity (c) III 0.3675 36.75%
Estrogen receptor binding + 0.8864 88.64%
Androgen receptor binding + 0.6472 64.72%
Thyroid receptor binding + 0.6118 61.18%
Glucocorticoid receptor binding + 0.8927 89.27%
Aromatase binding + 0.6799 67.99%
PPAR gamma + 0.8041 80.41%
Honey bee toxicity - 0.7794 77.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.51% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.55% 94.45%
CHEMBL3837 P07711 Cathepsin L 93.25% 96.61%
CHEMBL2581 P07339 Cathepsin D 92.26% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.60% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 88.91% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.11% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.10% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.31% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.58% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.07% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.76% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.51% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.34% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.66% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.66% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.15% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.64% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.15% 98.33%

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.
Microglossa pyrrhopappa

Cross-Links

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PubChem 101589928
LOTUS LTS0185867
wikiData Q104936431