4-methoxy-3,5,5,9-tetramethyl-2,3,4,6,7,8-hexahydro-1H-benzo[7]annulen-4a-ol

Details

• Internal ID: b9fd047c-4c62-42c3-8e14-1a635f1ff370
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Himachalane and lippifoliane sesquiterpenoids
• IUPAC Name: 4-methoxy-3,5,5,9-tetramethyl-2,3,4,6,7,8-hexahydro-1H-benzo[7]annulen-4a-ol
• InChI: InChI=1S/C16H28O2/c1-11-7-6-10-15(3,4)16(17)13(11)9-8-12(2)14(16)18-5/h12,14,17H,6-10H2,1-5H3
• InChI Key: HBXDKYNYHSDLSQ-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: 2.70
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8859	88.59%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6640	66.40%
OATP2B1 inhibitior	-	0.8474	84.74%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8325	83.25%
P-glycoprotein inhibitior	-	0.8237	82.37%
P-glycoprotein substrate	-	0.8943	89.43%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	-	0.5345	53.45%
CYP2D6 substrate	-	0.7608	76.08%
CYP3A4 inhibition	-	0.7296	72.96%
CYP2C9 inhibition	-	0.5216	52.16%
CYP2C19 inhibition	+	0.5743	57.43%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.5798	57.98%
CYP2C8 inhibition	-	0.7852	78.52%
CYP inhibitory promiscuity	-	0.8213	82.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8863	88.63%
Carcinogenicity (trinary)	Non-required	0.5971	59.71%
Eye corrosion	-	0.9794	97.94%
Eye irritation	+	0.5265	52.65%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.7532	75.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.4061	40.61%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5039	50.39%
skin sensitisation	+	0.5063	50.63%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6539	65.39%
Acute Oral Toxicity (c)	III	0.6618	66.18%
Estrogen receptor binding	-	0.7205	72.05%
Androgen receptor binding	+	0.6687	66.87%
Thyroid receptor binding	-	0.5100	51.00%
Glucocorticoid receptor binding	-	0.7617	76.17%
Aromatase binding	-	0.6709	67.09%
PPAR gamma	-	0.7025	70.25%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9778	97.78%

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	96.49%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.40%	95.89%
CHEMBL1871	P10275	Androgen Receptor	84.12%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.85%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.01%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.48%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.44%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.42%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.60%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.26%	86.00%

Plants that contains it

• Hugonia castaneifolia

Cross-Links

• PubChem: 162919838
• LOTUS: LTS0164060
• wikiData: Q105025523