4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol

Details

• Internal ID: d0fe406d-9358-4a7e-b877-25c85857beef
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 4,4,6,9a-tetramethyl-2,3,4a,7,8,9-hexahydro-1H-benzo[7]annulen-9-ol
• InChI: InChI=1S/C15H26O/c1-11-6-7-13(16)15(4)9-5-8-14(2,3)12(15)10-11/h10,12-13,16H,5-9H2,1-4H3
• InChI Key: ZLJPQFLGGAYZAN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 1
• 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	+	0.9963	99.63%
Caco-2	+	0.9058	90.58%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5120	51.20%
OATP2B1 inhibitior	-	0.8456	84.56%
OATP1B1 inhibitior	+	0.9066	90.66%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9061	90.61%
P-glycoprotein inhibitior	-	0.9207	92.07%
P-glycoprotein substrate	-	0.9431	94.31%
CYP3A4 substrate	+	0.5492	54.92%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8078	80.78%
CYP2C9 inhibition	-	0.7216	72.16%
CYP2C19 inhibition	-	0.7349	73.49%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.7265	72.65%
CYP2C8 inhibition	-	0.7250	72.50%
CYP inhibitory promiscuity	-	0.8616	86.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9745	97.45%
Eye irritation	+	0.6937	69.37%
Skin irritation	+	0.7606	76.06%
Skin corrosion	-	0.9437	94.37%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4500	45.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6158	61.58%
skin sensitisation	+	0.7094	70.94%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7630	76.30%
Acute Oral Toxicity (c)	III	0.7840	78.40%
Estrogen receptor binding	-	0.6824	68.24%
Androgen receptor binding	-	0.6270	62.70%
Thyroid receptor binding	-	0.6935	69.35%
Glucocorticoid receptor binding	-	0.7890	78.90%
Aromatase binding	-	0.6043	60.43%
PPAR gamma	-	0.8155	81.55%
Honey bee toxicity	-	0.9332	93.32%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9750	97.50%

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	93.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.06%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.77%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.75%	98.95%
CHEMBL1871	P10275	Androgen Receptor	84.31%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.83%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.36%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.33%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.61%	92.94%

Plants that contains it

• Schistostephium crataegifolium

Cross-Links

• PubChem: 12305939
• LOTUS: LTS0247784
• wikiData: Q105378932