2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: ec3438b3-9d05-49ae-b42a-b8c87ea11d22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-[(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1CCC2(C(C1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C
• SMILES (Isomeric): CC1CCC2(C(C1(C)CC3=CC(=O)C=CC3=O)CCCC2=C)C
• InChI: InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19H,1,5-7,10-11,13H2,2-4H3
• InChI Key: NXIFNLNXFPAWTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₂
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.81
• 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	+	0.9967	99.67%
Caco-2	+	0.7622	76.22%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6059	60.59%
OATP2B1 inhibitior	-	0.8648	86.48%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.8507	85.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.4824	48.24%
P-glycoprotein inhibitior	-	0.7020	70.20%
P-glycoprotein substrate	-	0.8714	87.14%
CYP3A4 substrate	+	0.6201	62.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8854	88.54%
CYP3A4 inhibition	-	0.7893	78.93%
CYP2C9 inhibition	-	0.7348	73.48%
CYP2C19 inhibition	-	0.5454	54.54%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.6957	69.57%
CYP2C8 inhibition	-	0.7499	74.99%
CYP inhibitory promiscuity	-	0.6554	65.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5474	54.74%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9536	95.36%
Skin irritation	-	0.5427	54.27%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8822	88.22%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5456	54.56%
skin sensitisation	+	0.7048	70.48%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6055	60.55%
Acute Oral Toxicity (c)	III	0.8262	82.62%
Estrogen receptor binding	+	0.5995	59.95%
Androgen receptor binding	+	0.6121	61.21%
Thyroid receptor binding	+	0.6152	61.52%
Glucocorticoid receptor binding	+	0.7053	70.53%
Aromatase binding	+	0.7489	74.89%
PPAR gamma	+	0.6368	63.68%
Honey bee toxicity	-	0.8973	89.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.07%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.31%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.13%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.52%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	83.19%	97.05%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.92%	91.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.52%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3474276
• LOTUS: LTS0069126
• wikiData: Q105187187