1,5-Dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-11-en-7-ol

Details

• Internal ID: c1738fc7-a1a3-4207-a683-33e6475e3bff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,5-dimethyl-8-propan-2-yl-9,10-dioxatricyclo[6.2.2.02,6]dodec-11-en-7-ol
• SMILES (Canonical): CC1CCC2C1C(C3(C=CC2(OO3)C)C(C)C)O
• SMILES (Isomeric): CC1CCC2C1C(C3(C=CC2(OO3)C)C(C)C)O
• InChI: InChI=1S/C15H24O3/c1-9(2)15-8-7-14(4,17-18-15)11-6-5-10(3)12(11)13(15)16/h7-13,16H,5-6H2,1-4H3
• InChI Key: MDTLALTXBBVCEI-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: 2.90
• 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	+	0.9665	96.65%
Caco-2	+	0.6322	63.22%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4153	41.53%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9158	91.58%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8888	88.88%
P-glycoprotein inhibitior	-	0.9217	92.17%
P-glycoprotein substrate	-	0.7951	79.51%
CYP3A4 substrate	+	0.5468	54.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7205	72.05%
CYP3A4 inhibition	-	0.9207	92.07%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.7978	79.78%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	+	0.5129	51.29%
CYP2C8 inhibition	-	0.8763	87.63%
CYP inhibitory promiscuity	-	0.9016	90.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5598	55.98%
Eye corrosion	-	0.9714	97.14%
Eye irritation	-	0.9038	90.38%
Skin irritation	-	0.5668	56.68%
Skin corrosion	-	0.8143	81.43%
Ames mutagenesis	-	0.6097	60.97%
Human Ether-a-go-go-Related Gene inhibition	-	0.5226	52.26%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6495	64.95%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.4508	45.08%
Estrogen receptor binding	-	0.6267	62.67%
Androgen receptor binding	+	0.6229	62.29%
Thyroid receptor binding	+	0.5739	57.39%
Glucocorticoid receptor binding	-	0.6336	63.36%
Aromatase binding	-	0.5886	58.86%
PPAR gamma	-	0.6872	68.72%
Honey bee toxicity	-	0.9135	91.35%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.7622	76.22%

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	94.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.29%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	86.37%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.77%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.99%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.57%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.54%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163019127
• LOTUS: LTS0206218
• wikiData: Q105161946