(1S,2S,7R,9R,11S,12R)-1-[2-(furan-3-yl)ethyl]-11-methoxy-6,7,12-trimethyl-10-oxatricyclo[7.2.1.02,7]dodec-5-ene

Details

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Internal ID fedbf492-2bdc-4296-818c-7649573beba1
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1S,2S,7R,9R,11S,12R)-1-[2-(furan-3-yl)ethyl]-11-methoxy-6,7,12-trimethyl-10-oxatricyclo[7.2.1.02,7]dodec-5-ene
SMILES (Canonical) CC1C2CC3(C(C1(C(O2)OC)CCC4=COC=C4)CCC=C3C)C
SMILES (Isomeric) C[C@H]1[C@H]2C[C@@]3([C@@H]([C@@]1([C@H](O2)OC)CCC4=COC=C4)CCC=C3C)C
InChI InChI=1S/C21H30O3/c1-14-6-5-7-18-20(14,3)12-17-15(2)21(18,19(22-4)24-17)10-8-16-9-11-23-13-16/h6,9,11,13,15,17-19H,5,7-8,10,12H2,1-4H3/t15-,17+,18-,19-,20-,21+/m0/s1
InChI Key MJUKJRODFNJMPC-UIALTGQGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30O3
Molecular Weight 330.50 g/mol
Exact Mass 330.21949481 g/mol
Topological Polar Surface Area (TPSA) 31.60 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 3
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 (1S,2S,7R,9R,11S,12R)-1-[2-(furan-3-yl)ethyl]-11-methoxy-6,7,12-trimethyl-10-oxatricyclo[7.2.1.02,7]dodec-5-ene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 + 0.8358 83.58%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5464 54.64%
OATP2B1 inhibitior - 0.8657 86.57%
OATP1B1 inhibitior + 0.7845 78.45%
OATP1B3 inhibitior + 0.9170 91.70%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.5878 58.78%
P-glycoprotein inhibitior - 0.4834 48.34%
P-glycoprotein substrate - 0.5263 52.63%
CYP3A4 substrate + 0.6680 66.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7666 76.66%
CYP3A4 inhibition - 0.5128 51.28%
CYP2C9 inhibition - 0.7960 79.60%
CYP2C19 inhibition - 0.5445 54.45%
CYP2D6 inhibition - 0.9015 90.15%
CYP1A2 inhibition - 0.6551 65.51%
CYP2C8 inhibition + 0.6246 62.46%
CYP inhibitory promiscuity + 0.5427 54.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5378 53.78%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9580 95.80%
Skin irritation - 0.7035 70.35%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8921 89.21%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.7618 76.18%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5941 59.41%
Acute Oral Toxicity (c) III 0.5273 52.73%
Estrogen receptor binding + 0.8600 86.00%
Androgen receptor binding + 0.6688 66.88%
Thyroid receptor binding + 0.7029 70.29%
Glucocorticoid receptor binding + 0.6402 64.02%
Aromatase binding + 0.6161 61.61%
PPAR gamma + 0.5455 54.55%
Honey bee toxicity - 0.7645 76.45%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9936 99.36%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.97% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.90% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.88% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.74% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL2581 P07339 Cathepsin D 83.90% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 83.30% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 82.65% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.09% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.90% 92.94%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.17% 91.71%

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.
Ptychopetalum olacoides

Cross-Links

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PubChem 163030387
LOTUS LTS0249164
wikiData Q105165667