(4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol

Details

• Internal ID: dad2c628-5fee-42b3-969a-b5a768a741d2
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (4R,7R,8R,9S,12R)-9-[(2R)-6-methylhept-5-en-2-yl]-3-oxatricyclo[5.4.1.04,12]dodeca-1(11),5-dien-8-ol
• InChI: InChI=1S/C19H28O2/c1-12(2)5-4-6-13(3)15-8-7-14-11-21-17-10-9-16(18(14)17)19(15)20/h5,7,9-10,13,15-20H,4,6,8,11H2,1-3H3/t13-,15+,16-,17-,18+,19-/m1/s1
• InChI Key: CCQZRSHKJKLNRK-PUNHEFHTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.88
• 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	+	0.9952	99.52%
Caco-2	+	0.7013	70.13%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5464	54.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8986	89.86%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5937	59.37%
P-glycoprotein inhibitior	-	0.8148	81.48%
P-glycoprotein substrate	-	0.6182	61.82%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7001	70.01%
CYP3A4 inhibition	-	0.7125	71.25%
CYP2C9 inhibition	-	0.6762	67.62%
CYP2C19 inhibition	-	0.6679	66.79%
CYP2D6 inhibition	-	0.8676	86.76%
CYP1A2 inhibition	+	0.6175	61.75%
CYP2C8 inhibition	-	0.9160	91.60%
CYP inhibitory promiscuity	-	0.6208	62.08%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5968	59.68%
Eye corrosion	-	0.9628	96.28%
Eye irritation	-	0.9810	98.10%
Skin irritation	-	0.6436	64.36%
Skin corrosion	-	0.9312	93.12%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3658	36.58%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.5882	58.82%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5828	58.28%
Acute Oral Toxicity (c)	III	0.6169	61.69%
Estrogen receptor binding	-	0.5816	58.16%
Androgen receptor binding	-	0.5164	51.64%
Thyroid receptor binding	-	0.5652	56.52%
Glucocorticoid receptor binding	-	0.5495	54.95%
Aromatase binding	-	0.8427	84.27%
PPAR gamma	-	0.5448	54.48%
Honey bee toxicity	-	0.8465	84.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9731	97.31%

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	95.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	92.15%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.91%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.59%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.75%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.47%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.61%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.49%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.63%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101316751
• LOTUS: LTS0031147
• wikiData: Q104953706