(1S,2S,5S,6S,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-2-ol

Details

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Internal ID 902d2ac8-6792-4837-a3ab-0a2ed9586206
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1S,2S,5S,6S,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-2-ol
SMILES (Canonical) CC1CCC2(C1CC3CCC2(OC3(C)C)C)O
SMILES (Isomeric) C[C@H]1CC[C@@]2([C@H]1C[C@H]3CC[C@@]2(OC3(C)C)C)O
InChI InChI=1S/C15H26O2/c1-10-5-8-15(16)12(10)9-11-6-7-14(15,4)17-13(11,2)3/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15-/m0/s1
InChI Key OSXGCNJUBCSZET-XXUMUBMXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H26O2
Molecular Weight 238.37 g/mol
Exact Mass 238.193280068 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.13
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5S,6S,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 + 0.7986 79.86%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4753 47.53%
OATP2B1 inhibitior - 0.8454 84.54%
OATP1B1 inhibitior + 0.9428 94.28%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.8957 89.57%
P-glycoprotein inhibitior - 0.9334 93.34%
P-glycoprotein substrate - 0.8622 86.22%
CYP3A4 substrate + 0.6083 60.83%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.7365 73.65%
CYP3A4 inhibition - 0.9119 91.19%
CYP2C9 inhibition - 0.8132 81.32%
CYP2C19 inhibition - 0.7663 76.63%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.6263 62.63%
CYP2C8 inhibition - 0.6941 69.41%
CYP inhibitory promiscuity - 0.9741 97.41%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6738 67.38%
Eye corrosion - 0.9725 97.25%
Eye irritation - 0.5934 59.34%
Skin irritation + 0.5063 50.63%
Skin corrosion - 0.8822 88.22%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6378 63.78%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6370 63.70%
skin sensitisation - 0.6071 60.71%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6708 67.08%
Acute Oral Toxicity (c) III 0.6916 69.16%
Estrogen receptor binding + 0.5494 54.94%
Androgen receptor binding + 0.5472 54.72%
Thyroid receptor binding + 0.5435 54.35%
Glucocorticoid receptor binding - 0.5708 57.08%
Aromatase binding - 0.4918 49.18%
PPAR gamma - 0.6772 67.72%
Honey bee toxicity - 0.8209 82.09%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity - 0.3644 36.44%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 95.36% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.24% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.77% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.90% 91.11%
CHEMBL206 P03372 Estrogen receptor alpha 87.90% 97.64%
CHEMBL259 P32245 Melanocortin receptor 4 86.57% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.18% 100.00%
CHEMBL238 Q01959 Dopamine transporter 86.04% 95.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.84% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.57% 82.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.31% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.43% 89.05%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.64% 97.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 97.14%

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.
Alpinia japonica

Cross-Links

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PubChem 101783112
LOTUS LTS0105035
wikiData Q105199370