9-Hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]non-2-ene-1,2-dicarbaldehyde

Details

• Internal ID: c3ff6b3a-b968-44a5-9005-499971dfea90
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 9-hydroxy-5-methyl-8-(6-methylhept-5-en-2-yl)bicyclo[3.3.1]non-2-ene-1,2-dicarbaldehyde
• InChI: InChI=1S/C20H30O3/c1-14(2)6-5-7-15(3)17-9-11-19(4)10-8-16(12-21)20(17,13-22)18(19)23/h6,8,12-13,15,17-18,23H,5,7,9-11H2,1-4H3
• InChI Key: QYHLRSIYNSOCOZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8586	85.86%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8426	84.26%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.8282	82.82%
OATP1B3 inhibitior	+	0.8726	87.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7804	78.04%
P-glycoprotein inhibitior	-	0.6230	62.30%
P-glycoprotein substrate	-	0.6644	66.44%
CYP3A4 substrate	+	0.5841	58.41%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.7810	78.10%
CYP2C9 inhibition	-	0.6386	63.86%
CYP2C19 inhibition	-	0.7205	72.05%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.8338	83.38%
CYP2C8 inhibition	-	0.8653	86.53%
CYP inhibitory promiscuity	-	0.7593	75.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5725	57.25%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9744	97.44%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	-	0.6744	67.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.3689	36.89%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5691	56.91%
skin sensitisation	+	0.5635	56.35%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4756	47.56%
Acute Oral Toxicity (c)	III	0.6435	64.35%
Estrogen receptor binding	+	0.5797	57.97%
Androgen receptor binding	+	0.6262	62.62%
Thyroid receptor binding	+	0.6657	66.57%
Glucocorticoid receptor binding	+	0.6068	60.68%
Aromatase binding	-	0.5807	58.07%
PPAR gamma	-	0.5676	56.76%
Honey bee toxicity	-	0.8877	88.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.66%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.16%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.80%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.73%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.83%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.49%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.61%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73205596
• LOTUS: LTS0116755
• wikiData: Q105230152