3H-3,8a-Ethano-1,2-benzodioxin-7-ol, hexahydro-4a,8,8-trimethyl-

Details

• Internal ID: aec71b69-296e-434b-a27f-74c8841b286b
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2,2,6-trimethyl-9,10-dioxatricyclo[6.2.2.01,6]dodecan-3-ol
• SMILES (Canonical): CC1(C(CCC2(C13CCC(C2)OO3)C)O)C
• SMILES (Isomeric): CC1(C(CCC2(C13CCC(C2)OO3)C)O)C
• InChI: InChI=1S/C13H22O3/c1-11(2)10(14)5-6-12(3)8-9-4-7-13(11,12)16-15-9/h9-10,14H,4-8H2,1-3H3
• InChI Key: LYOJMOXGTZZPFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 108511-85-9
• 2-Hydroxy-1,1,10-trimethyl-6,9-epidioxydecalin
• CHEMBL285933
• DTXSID60337066
• LYOJMOXGTZZPFW-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.8241	82.41%
Blood Brain Barrier	+	0.6566	65.66%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5596	55.96%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9434	94.34%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9286	92.86%
P-glycoprotein inhibitior	-	0.9382	93.82%
P-glycoprotein substrate	-	0.8751	87.51%
CYP3A4 substrate	+	0.5525	55.25%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	-	0.7059	70.59%
CYP3A4 inhibition	-	0.8666	86.66%
CYP2C9 inhibition	-	0.8612	86.12%
CYP2C19 inhibition	-	0.8402	84.02%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.7459	74.59%
CYP2C8 inhibition	-	0.8325	83.25%
CYP inhibitory promiscuity	-	0.9808	98.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6410	64.10%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.6672	66.72%
Skin irritation	-	0.6438	64.38%
Skin corrosion	-	0.8859	88.59%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5834	58.34%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6113	61.13%
skin sensitisation	-	0.7480	74.80%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5681	56.81%
Acute Oral Toxicity (c)	III	0.5425	54.25%
Estrogen receptor binding	-	0.6660	66.60%
Androgen receptor binding	+	0.5424	54.24%
Thyroid receptor binding	-	0.6776	67.76%
Glucocorticoid receptor binding	-	0.6984	69.84%
Aromatase binding	-	0.5622	56.22%
PPAR gamma	-	0.6966	69.66%
Honey bee toxicity	-	0.8859	88.59%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8410	84.10%

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	91.34%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.56%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.11%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.89%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.90%	95.93%
CHEMBL259	P32245	Melanocortin receptor 4	80.57%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.07%	92.94%

Plants that contains it

• Rhodiola crenulata

Cross-Links

• PubChem: 538297
• NPASS: NPC679