3-Methyl-5-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)pent-1-en-3-ol

Details

• Internal ID: 316b87a2-a564-4d39-b5fe-20f0438b500c
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 3-methyl-5-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)pent-1-en-3-ol
• SMILES (Canonical): CC1(C2CCC(C1CCC(C)(C=C)O)(O2)C)C
• SMILES (Isomeric): CC1(C2CCC(C1CCC(C)(C=C)O)(O2)C)C
• InChI: InChI=1S/C15H26O2/c1-6-14(4,16)9-7-11-13(2,3)12-8-10-15(11,5)17-12/h6,11-12,16H,1,7-10H2,2-5H3
• InChI Key: ISRFSZGYYMTFME-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: 3.00
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7399	73.99%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.3791	37.91%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9085	90.85%
OATP1B3 inhibitior	+	0.8958	89.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8351	83.51%
P-glycoprotein inhibitior	-	0.9375	93.75%
P-glycoprotein substrate	-	0.8874	88.74%
CYP3A4 substrate	+	0.5685	56.85%
CYP2C9 substrate	-	0.7659	76.59%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.7007	70.07%
CYP2C9 inhibition	-	0.8425	84.25%
CYP2C19 inhibition	-	0.7164	71.64%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.7369	73.69%
CYP2C8 inhibition	-	0.6887	68.87%
CYP inhibitory promiscuity	-	0.8543	85.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6599	65.99%
Eye corrosion	-	0.9527	95.27%
Eye irritation	-	0.8040	80.40%
Skin irritation	-	0.5892	58.92%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6986	69.86%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5846	58.46%
skin sensitisation	+	0.7135	71.35%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6425	64.25%
Acute Oral Toxicity (c)	III	0.7802	78.02%
Estrogen receptor binding	+	0.5820	58.20%
Androgen receptor binding	-	0.6049	60.49%
Thyroid receptor binding	-	0.5874	58.74%
Glucocorticoid receptor binding	+	0.5755	57.55%
Aromatase binding	-	0.6561	65.61%
PPAR gamma	-	0.5141	51.41%
Honey bee toxicity	-	0.8343	83.43%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9576	95.76%

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	95.17%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.35%	97.25%
CHEMBL233	P35372	Mu opioid receptor	91.48%	97.93%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.11%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.83%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.67%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.58%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	84.79%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.18%	91.03%
CHEMBL259	P32245	Melanocortin receptor 4	82.54%	95.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.12%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.17%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	81.16%	97.64%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.59%	95.58%

Plants that contains it

• Oxytropis falcata

Cross-Links

• PubChem: 85107207
• LOTUS: LTS0097357
• wikiData: Q105119750