5'-[2-[2,2-dimethyl-4-methylidene-3-[2-(5-oxo-2H-furan-4-yl)acetyl]cyclohexyl]ethyl]-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,2'-oxane]-7-one

Details

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Internal ID 7b7c6056-093a-46b0-89c1-d952686a9b36
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name 5'-[2-[2,2-dimethyl-4-methylidene-3-[2-(5-oxo-2H-furan-4-yl)acetyl]cyclohexyl]ethyl]-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,2'-oxane]-7-one
SMILES (Canonical) CC1(C(CCC(=C)C1C(=O)CC2=CCOC2=O)CCC3CCC4(C5(CC(=O)C(O4)(C(O5)(C)C)O)C)OC3)C
SMILES (Isomeric) CC1(C(CCC(=C)C1C(=O)CC2=CCOC2=O)CCC3CCC4(C5(CC(=O)C(O4)(C(O5)(C)C)O)C)OC3)C
InChI InChI=1S/C30H42O8/c1-18-7-9-21(26(2,3)24(18)22(31)15-20-12-14-35-25(20)33)10-8-19-11-13-29(36-17-19)28(6)16-23(32)30(34,38-29)27(4,5)37-28/h12,19,21,24,34H,1,7-11,13-17H2,2-6H3
InChI Key RKOHLMOXQGQRJM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5'-[2-[2,2-dimethyl-4-methylidene-3-[2-(5-oxo-2H-furan-4-yl)acetyl]cyclohexyl]ethyl]-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,2'-oxane]-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9130 91.30%
Caco-2 - 0.7552 75.52%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.8700 87.00%
OATP2B1 inhibitior - 0.7096 70.96%
OATP1B1 inhibitior + 0.8449 84.49%
OATP1B3 inhibitior - 0.2315 23.15%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.7799 77.99%
P-glycoprotein inhibitior + 0.7099 70.99%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6900 69.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.8430 84.30%
CYP2C9 inhibition - 0.8177 81.77%
CYP2C19 inhibition - 0.8624 86.24%
CYP2D6 inhibition - 0.9495 94.95%
CYP1A2 inhibition - 0.8899 88.99%
CYP2C8 inhibition + 0.6755 67.55%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5524 55.24%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.5203 52.03%
Skin corrosion - 0.9239 92.39%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.8601 86.01%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6463 64.63%
Acute Oral Toxicity (c) III 0.5912 59.12%
Estrogen receptor binding + 0.6368 63.68%
Androgen receptor binding + 0.7226 72.26%
Thyroid receptor binding + 0.5641 56.41%
Glucocorticoid receptor binding + 0.7159 71.59%
Aromatase binding + 0.7123 71.23%
PPAR gamma + 0.5754 57.54%
Honey bee toxicity - 0.8217 82.17%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9922 99.22%

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 98.03% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.80% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL2039 P27338 Monoamine oxidase B 91.35% 92.51%
CHEMBL2996 Q05655 Protein kinase C delta 87.38% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.81% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.37% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.02% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.98% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.33% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.27% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 83.94% 97.05%
CHEMBL1951 P21397 Monoamine oxidase A 82.87% 91.49%
CHEMBL5028 O14672 ADAM10 80.94% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 80.74% 98.10%

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 163065140
LOTUS LTS0049450
wikiData Q104196692