2,8-Dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.01,6]undecan-7-ol

Details

• Internal ID: 670f0868-b355-4cd3-8a3e-2faa2712b981
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,8-dimethyl-5-propan-2-yl-11-oxatricyclo[6.2.1.01,6]undecan-7-ol
• SMILES (Canonical): CC1CCC(C2C13CCC(C2O)(O3)C)C(C)C
• SMILES (Isomeric): CC1CCC(C2C13CCC(C2O)(O3)C)C(C)C
• InChI: InChI=1S/C15H26O2/c1-9(2)11-6-5-10(3)15-8-7-14(4,17-15)13(16)12(11)15/h9-13,16H,5-8H2,1-4H3
• InChI Key: KYCJKHVCYJLBJM-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): 29.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.99
• 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	+	0.9929	99.29%
Caco-2	+	0.7156	71.56%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5666	56.66%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.9185	91.85%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8948	89.48%
P-glycoprotein inhibitior	-	0.9285	92.85%
P-glycoprotein substrate	-	0.8354	83.54%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.7016	70.16%
CYP3A4 inhibition	-	0.8820	88.20%
CYP2C9 inhibition	-	0.7834	78.34%
CYP2C19 inhibition	-	0.5457	54.57%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	-	0.5620	56.20%
CYP2C8 inhibition	-	0.9078	90.78%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5380	53.80%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.7038	70.38%
Skin irritation	-	0.5831	58.31%
Skin corrosion	-	0.8862	88.62%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5917	59.17%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5283	52.83%
skin sensitisation	-	0.7025	70.25%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5132	51.32%
Acute Oral Toxicity (c)	III	0.7381	73.81%
Estrogen receptor binding	-	0.5441	54.41%
Androgen receptor binding	-	0.5173	51.73%
Thyroid receptor binding	+	0.5659	56.59%
Glucocorticoid receptor binding	-	0.5403	54.03%
Aromatase binding	-	0.6446	64.46%
PPAR gamma	-	0.7438	74.38%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8993	89.93%

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	93.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.62%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.87%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.07%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.99%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.12%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.27%	95.56%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 163048734
• LOTUS: LTS0142206
• wikiData: Q105147644