(2aR,5aR,9R,9aS)-2,2,5a,9-tetramethyl-3,4,5,6,7,8-hexahydro-2aH-naphtho[8a,1-b]oxet-9-ol

Details

• Internal ID: 30c0241e-738d-478c-8ca8-b91d7182a36c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2aR,5aR,9R,9aS)-2,2,5a,9-tetramethyl-3,4,5,6,7,8-hexahydro-2aH-naphtho[8a,1-b]oxet-9-ol
• SMILES (Canonical): CC1(C2CCCC3(C2(O1)C(CCC3)(C)O)C)C
• SMILES (Isomeric): C[C@]12CCC[C@H]3[C@]1([C@](CCC2)(C)O)OC3(C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)11-7-5-8-13(3)9-6-10-14(4,16)15(11,13)17-12/h11,16H,5-10H2,1-4H3/t11-,13-,14-,15+/m1/s1
• InChI Key: QSDDIDRVVWDTTL-NGFQHRJXSA-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: 2.70
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.8869	88.69%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4900	49.00%
OATP2B1 inhibitior	-	0.8461	84.61%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8859	88.59%
P-glycoprotein inhibitior	-	0.9372	93.72%
P-glycoprotein substrate	-	0.9350	93.50%
CYP3A4 substrate	+	0.5695	56.95%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.7346	73.46%
CYP3A4 inhibition	-	0.8736	87.36%
CYP2C9 inhibition	-	0.7243	72.43%
CYP2C19 inhibition	-	0.5715	57.15%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.6671	66.71%
CYP2C8 inhibition	-	0.7760	77.60%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5772	57.72%
Eye corrosion	-	0.9650	96.50%
Eye irritation	+	0.8026	80.26%
Skin irritation	-	0.6011	60.11%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6039	60.39%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5682	56.82%
skin sensitisation	-	0.5938	59.38%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	III	0.7973	79.73%
Estrogen receptor binding	-	0.5261	52.61%
Androgen receptor binding	+	0.6055	60.55%
Thyroid receptor binding	-	0.5644	56.44%
Glucocorticoid receptor binding	-	0.6865	68.65%
Aromatase binding	+	0.5454	54.54%
PPAR gamma	-	0.7082	70.82%
Honey bee toxicity	-	0.9362	93.62%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5462	54.62%
Fish aquatic toxicity	+	0.7509	75.09%

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	93.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.33%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.63%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.91%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.56%	97.25%
CHEMBL325	Q13547	Histone deacetylase 1	82.44%	95.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.10%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	81.61%	83.82%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.06%	92.95%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.70%	99.29%

Plants that contains it

• Amyris balsamifera

Cross-Links

• PubChem: 162874629
• LOTUS: LTS0224052
• wikiData: Q105226876