2-(6,10-Dimethyl-11-oxatricyclo[5.3.1.01,7]undecan-3-yl)propan-2-ol

Details

• Internal ID: 9c477206-643f-425d-bdc6-71b2378da180
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(6,10-dimethyl-11-oxatricyclo[5.3.1.01,7]undecan-3-yl)propan-2-ol
• SMILES (Canonical): CC1CCC(CC23C1(O2)CCC3C)C(C)(C)O
• SMILES (Isomeric): CC1CCC(CC23C1(O2)CCC3C)C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-10-5-6-12(13(3,4)16)9-15-11(2)7-8-14(10,15)17-15/h10-12,16H,5-9H2,1-4H3
• InChI Key: ZLTJNMGRSFNNFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 2
• 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	+	0.9853	98.53%
Caco-2	+	0.7648	76.48%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4143	41.43%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.9362	93.62%
P-glycoprotein substrate	-	0.9031	90.31%
CYP3A4 substrate	+	0.5160	51.60%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7263	72.63%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.5396	53.96%
CYP2C19 inhibition	-	0.6173	61.73%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.5411	54.11%
CYP2C8 inhibition	-	0.8856	88.56%
CYP inhibitory promiscuity	-	0.9536	95.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6808	68.08%
Eye corrosion	-	0.9392	93.92%
Eye irritation	+	0.5811	58.11%
Skin irritation	-	0.6260	62.60%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6832	68.32%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5604	56.04%
skin sensitisation	+	0.4829	48.29%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4736	47.36%
Acute Oral Toxicity (c)	III	0.7414	74.14%
Estrogen receptor binding	-	0.5160	51.60%
Androgen receptor binding	-	0.5659	56.59%
Thyroid receptor binding	+	0.5279	52.79%
Glucocorticoid receptor binding	-	0.6279	62.79%
Aromatase binding	-	0.6516	65.16%
PPAR gamma	-	0.7802	78.02%
Honey bee toxicity	-	0.8968	89.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6782	67.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.13%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.67%	96.61%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.59%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.38%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.81%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.02%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.06%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.20%	92.94%

Plants that contains it

• Callitris columellaris

Cross-Links

• PubChem: 163106900
• LOTUS: LTS0188502
• wikiData: Q104375215