8-(Hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde

Details

• Internal ID: bf8b23b1-8069-4647-b6e9-301d9db2aa67
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
• InChI: InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3
• InChI Key: JNDNSKMAFGPBFU-UHFFFAOYSA-N
• Popularity: 74 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEBI:5648
• DTXSID40936612
• C09678
• Q27106850
• 8-(Hydroxymethyl)-1,7-dimethyl-4-(propan-2-yl)bicyclo[3.2.1]oct-6-ene-6-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.7636	76.36%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6020	60.20%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.9070	90.70%
OATP1B3 inhibitior	+	0.8048	80.48%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	+	0.5222	52.22%
BSEP inhibitior	-	0.8536	85.36%
P-glycoprotein inhibitior	-	0.9151	91.51%
P-glycoprotein substrate	-	0.8212	82.12%
CYP3A4 substrate	-	0.5107	51.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.8994	89.94%
CYP2C9 inhibition	-	0.7392	73.92%
CYP2C19 inhibition	-	0.8312	83.12%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	-	0.7984	79.84%
CYP2C8 inhibition	-	0.9560	95.60%
CYP inhibitory promiscuity	-	0.7697	76.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6281	62.81%
Eye corrosion	-	0.9680	96.80%
Eye irritation	-	0.7792	77.92%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4150	41.50%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5365	53.65%
skin sensitisation	+	0.6107	61.07%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5444	54.44%
Acute Oral Toxicity (c)	III	0.7757	77.57%
Estrogen receptor binding	-	0.5955	59.55%
Androgen receptor binding	+	0.6957	69.57%
Thyroid receptor binding	-	0.5162	51.62%
Glucocorticoid receptor binding	-	0.7936	79.36%
Aromatase binding	-	0.8343	83.43%
PPAR gamma	-	0.8424	84.24%
Honey bee toxicity	-	0.9456	94.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9917	99.17%

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	94.68%	96.09%
CHEMBL4072	P07858	Cathepsin B	92.40%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.20%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.48%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.37%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.26%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.30%	94.75%
CHEMBL1871	P10275	Androgen Receptor	80.96%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.62%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 442374
• LOTUS: LTS0159579
• wikiData: Q27106850