8-Methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

Details

• Internal ID: ccd2d8ab-22ac-4853-a3cf-76cdd352e64a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
• SMILES (Canonical): CC1=CC2C(CCC(C2CC1=O)(C)OC)C(C)C
• SMILES (Isomeric): CC1=CC2C(CCC(C2CC1=O)(C)OC)C(C)C
• InChI: InChI=1S/C16H26O2/c1-10(2)12-6-7-16(4,18-5)14-9-15(17)11(3)8-13(12)14/h8,10,12-14H,6-7,9H2,1-5H3
• InChI Key: BTNRRZLQYKOIDQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₂
• Molecular Weight: 250.38 g/mol
• Exact Mass: 250.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9272	92.72%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7295	72.95%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9651	96.51%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8352	83.52%
P-glycoprotein inhibitior	-	0.8868	88.68%
P-glycoprotein substrate	-	0.8653	86.53%
CYP3A4 substrate	+	0.5822	58.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8578	85.78%
CYP3A4 inhibition	-	0.6654	66.54%
CYP2C9 inhibition	-	0.8413	84.13%
CYP2C19 inhibition	+	0.5622	56.22%
CYP2D6 inhibition	-	0.9549	95.49%
CYP1A2 inhibition	-	0.8419	84.19%
CYP2C8 inhibition	-	0.9044	90.44%
CYP inhibitory promiscuity	-	0.8138	81.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8863	88.63%
Carcinogenicity (trinary)	Non-required	0.5026	50.26%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.6611	66.11%
Skin irritation	-	0.5371	53.71%
Skin corrosion	-	0.9889	98.89%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4177	41.77%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.7160	71.60%
skin sensitisation	+	0.6447	64.47%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5149	51.49%
Acute Oral Toxicity (c)	III	0.7761	77.61%
Estrogen receptor binding	-	0.5988	59.88%
Androgen receptor binding	-	0.4907	49.07%
Thyroid receptor binding	-	0.4908	49.08%
Glucocorticoid receptor binding	-	0.6810	68.10%
Aromatase binding	-	0.8599	85.99%
PPAR gamma	-	0.6788	67.88%
Honey bee toxicity	-	0.6941	69.41%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9851	98.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	97.41%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.85%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.70%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.53%	91.11%
CHEMBL1871	P10275	Androgen Receptor	88.44%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL4072	P07858	Cathepsin B	88.17%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.56%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.31%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.88%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.86%	100.00%

Plants that contains it

• Garcinia scortechinii
• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 72815139
• LOTUS: LTS0127220
• wikiData: Q104945766