9-[2-(Furan-3-yl)ethyl]-4-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-3-one

Details

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Internal ID c3d73b45-7c06-43d5-83f5-2ace2d43135c
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 9-[2-(furan-3-yl)ethyl]-4-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-3-one
SMILES (Canonical) CC1CC2C3(C(C1(C)CCC4=COC=C4)CC=CC3(C(=O)O2)O)C
SMILES (Isomeric) CC1CC2C3(C(C1(C)CCC4=COC=C4)CC=CC3(C(=O)O2)O)C
InChI InChI=1S/C20H26O4/c1-13-11-16-19(3)15(5-4-8-20(19,22)17(21)24-16)18(13,2)9-6-14-7-10-23-12-14/h4,7-8,10,12-13,15-16,22H,5-6,9,11H2,1-3H3
InChI Key ITUNAVLVDLFSRU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H26O4
Molecular Weight 330.40 g/mol
Exact Mass 330.18310931 g/mol
Topological Polar Surface Area (TPSA) 59.70 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[2-(Furan-3-yl)ethyl]-4-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9791 97.91%
Caco-2 + 0.6627 66.27%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5302 53.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7613 76.13%
OATP1B3 inhibitior + 0.7908 79.08%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5953 59.53%
P-glycoprotein inhibitior - 0.8101 81.01%
P-glycoprotein substrate - 0.5432 54.32%
CYP3A4 substrate + 0.6354 63.54%
CYP2C9 substrate - 0.6056 60.56%
CYP2D6 substrate - 0.8189 81.89%
CYP3A4 inhibition - 0.6905 69.05%
CYP2C9 inhibition - 0.9125 91.25%
CYP2C19 inhibition - 0.8196 81.96%
CYP2D6 inhibition - 0.9563 95.63%
CYP1A2 inhibition - 0.6687 66.87%
CYP2C8 inhibition - 0.6271 62.71%
CYP inhibitory promiscuity - 0.8628 86.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4188 41.88%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9741 97.41%
Skin irritation + 0.5692 56.92%
Skin corrosion - 0.9002 90.02%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8150 81.50%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5786 57.86%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5867 58.67%
Acute Oral Toxicity (c) III 0.4263 42.63%
Estrogen receptor binding + 0.8675 86.75%
Androgen receptor binding + 0.6629 66.29%
Thyroid receptor binding + 0.6917 69.17%
Glucocorticoid receptor binding + 0.7960 79.60%
Aromatase binding + 0.7892 78.92%
PPAR gamma - 0.5241 52.41%
Honey bee toxicity - 0.8693 86.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9934 99.34%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.38% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.73% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.98% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 88.40% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.63% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.25% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.96% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.50% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.45% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.65% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 82.71% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.49% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.38% 95.89%

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.
Lagerstroemia speciosa
Tinospora crispa

Cross-Links

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PubChem 162988601
LOTUS LTS0268589
wikiData Q104398937