(1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]

Details

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Internal ID 52c37d28-555c-492e-b8f1-e4dc3f281d28
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]
SMILES (Canonical) CC1=CCC2(CC1)C3(CCC(C3(C)C)O2)C
SMILES (Isomeric) CC1=CC[C@@]2(CC1)[C@]3(CC[C@H](C3(C)C)O2)C
InChI InChI=1S/C15H24O/c1-11-5-9-15(10-6-11)14(4)8-7-12(16-15)13(14,2)3/h5,12H,6-10H2,1-4H3/t12-,14+,15-/m1/s1
InChI Key QRUAVJVQEAJXPT-VHDGCEQUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 9.20 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,4S)-1',4,7,7-tetramethylspiro[2-oxabicyclo[2.2.1]heptane-3,4'-cyclohexene]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.9394 93.94%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.3938 39.38%
OATP2B1 inhibitior - 0.8502 85.02%
OATP1B1 inhibitior + 0.9284 92.84%
OATP1B3 inhibitior + 0.9060 90.60%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7764 77.64%
P-glycoprotein inhibitior - 0.9595 95.95%
P-glycoprotein substrate - 0.8863 88.63%
CYP3A4 substrate + 0.5471 54.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7737 77.37%
CYP3A4 inhibition - 0.7625 76.25%
CYP2C9 inhibition - 0.8023 80.23%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.6667 66.67%
CYP2C8 inhibition - 0.6314 63.14%
CYP inhibitory promiscuity - 0.6189 61.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5502 55.02%
Eye corrosion - 0.9746 97.46%
Eye irritation - 0.6044 60.44%
Skin irritation - 0.5891 58.91%
Skin corrosion - 0.9561 95.61%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4369 43.69%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.6481 64.81%
skin sensitisation + 0.6512 65.12%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.6025 60.25%
Acute Oral Toxicity (c) III 0.7147 71.47%
Estrogen receptor binding - 0.6915 69.15%
Androgen receptor binding + 0.5718 57.18%
Thyroid receptor binding - 0.6099 60.99%
Glucocorticoid receptor binding - 0.7893 78.93%
Aromatase binding - 0.6686 66.86%
PPAR gamma - 0.6510 65.10%
Honey bee toxicity - 0.8459 84.59%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9692 96.92%

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 92.64% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.89% 96.09%
CHEMBL1871 P10275 Androgen Receptor 87.23% 96.43%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.52% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.90% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.72% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.49% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.14% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.42% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 83.08% 90.17%

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.
Aconitum sczukinii
Reboulia hemisphaerica

Cross-Links

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PubChem 100984563
LOTUS LTS0029751
wikiData Q105027176