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

Details

• 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

• 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Alpinia intermedia
• Alpinia japonica

Cross-Links

• PubChem: 13855678
• LOTUS: LTS0203107
• wikiData: Q105284631