3,7-Dimethyl-10-propan-2-yl-11,12-dioxatricyclo[5.3.2.02,6]dodec-9-en-8-ol

Details

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Internal ID ed0f3930-69ff-4893-8610-ed2f79cf516a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3,7-dimethyl-10-propan-2-yl-11,12-dioxatricyclo[5.3.2.02,6]dodec-9-en-8-ol
SMILES (Canonical) CC1CCC2C1C3C(=CC(C2(OO3)C)O)C(C)C
SMILES (Isomeric) CC1CCC2C1C3C(=CC(C2(OO3)C)O)C(C)C
InChI InChI=1S/C15H24O3/c1-8(2)10-7-12(16)15(4)11-6-5-9(3)13(11)14(10)17-18-15/h7-9,11-14,16H,5-6H2,1-4H3
InChI Key VEIZSUGAEOKHOH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O3
Molecular Weight 252.35 g/mol
Exact Mass 252.17254462 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,7-Dimethyl-10-propan-2-yl-11,12-dioxatricyclo[5.3.2.02,6]dodec-9-en-8-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 + 0.6384 63.84%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4164 41.64%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.9619 96.19%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.9395 93.95%
P-glycoprotein inhibitior - 0.8700 87.00%
P-glycoprotein substrate - 0.7572 75.72%
CYP3A4 substrate + 0.5742 57.42%
CYP2C9 substrate - 0.8030 80.30%
CYP2D6 substrate - 0.6662 66.62%
CYP3A4 inhibition - 0.8764 87.64%
CYP2C9 inhibition - 0.7502 75.02%
CYP2C19 inhibition - 0.7313 73.13%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition + 0.5609 56.09%
CYP2C8 inhibition - 0.7724 77.24%
CYP inhibitory promiscuity - 0.7856 78.56%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5531 55.31%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.8714 87.14%
Skin irritation - 0.5465 54.65%
Skin corrosion - 0.8599 85.99%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5599 55.99%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.6304 63.04%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6363 63.63%
Acute Oral Toxicity (c) III 0.4770 47.70%
Estrogen receptor binding + 0.5372 53.72%
Androgen receptor binding - 0.5566 55.66%
Thyroid receptor binding + 0.6927 69.27%
Glucocorticoid receptor binding - 0.6314 63.14%
Aromatase binding - 0.7161 71.61%
PPAR gamma - 0.6546 65.46%
Honey bee toxicity - 0.8480 84.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8276 82.76%

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 95.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 93.36% 83.82%
CHEMBL2581 P07339 Cathepsin D 92.01% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.96% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.57% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.86% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.22% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 85.53% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.88% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.80% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.98% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.03% 96.77%

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 intermedia
Alpinia japonica

Cross-Links

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PubChem 13855678
LOTUS LTS0203107
wikiData Q105284631