1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol

Details

• Internal ID: 3f94862c-cf37-4214-8055-4fa5e742972e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(2-methoxy-2-methylpropyl)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-4-ol
• SMILES (Canonical): CC12CCC(C1C(=C)CCC2O)CC(C)(C)OC
• SMILES (Isomeric): CC12CCC(C1C(=C)CCC2O)CC(C)(C)OC
• InChI: InChI=1S/C16H28O2/c1-11-6-7-13(17)16(4)9-8-12(14(11)16)10-15(2,3)18-5/h12-14,17H,1,6-10H2,2-5H3
• InChI Key: CYQGXILAKXOOOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.54
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8331	83.31%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5422	54.22%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.8259	82.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8182	81.82%
P-glycoprotein inhibitior	-	0.9335	93.35%
P-glycoprotein substrate	-	0.8261	82.61%
CYP3A4 substrate	+	0.6325	63.25%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7010	70.10%
CYP3A4 inhibition	-	0.7740	77.40%
CYP2C9 inhibition	-	0.7664	76.64%
CYP2C19 inhibition	-	0.6832	68.32%
CYP2D6 inhibition	-	0.9455	94.55%
CYP1A2 inhibition	-	0.7953	79.53%
CYP2C8 inhibition	-	0.7272	72.72%
CYP inhibitory promiscuity	-	0.7379	73.79%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6420	64.20%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8443	84.43%
Skin irritation	+	0.5336	53.36%
Skin corrosion	-	0.9603	96.03%
Ames mutagenesis	-	0.8423	84.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.5482	54.82%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6577	65.77%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7934	79.34%
Acute Oral Toxicity (c)	III	0.7065	70.65%
Estrogen receptor binding	-	0.5068	50.68%
Androgen receptor binding	+	0.6745	67.45%
Thyroid receptor binding	+	0.6317	63.17%
Glucocorticoid receptor binding	+	0.6810	68.10%
Aromatase binding	-	0.5114	51.14%
PPAR gamma	-	0.6516	65.16%
Honey bee toxicity	-	0.7649	76.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9729	97.29%

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	95.78%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL233	P35372	Mu opioid receptor	88.86%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.64%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.64%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.55%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.46%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.34%	91.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.85%	92.62%
CHEMBL1871	P10275	Androgen Receptor	82.11%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%

Plants that contains it

• Erigeron annuus

Cross-Links

• PubChem: 85317001
• LOTUS: LTS0251383
• wikiData: Q104972494