7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde

Details

• Internal ID: 40c73570-e542-4c96-ae3e-9031801a75fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 7-(3-hydroxyprop-1-en-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalene-1-carbaldehyde
• SMILES (Canonical): CC12CCCC(=C1CC(CC2)C(=C)CO)C=O
• SMILES (Isomeric): CC12CCCC(=C1CC(CC2)C(=C)CO)C=O
• InChI: InChI=1S/C15H22O2/c1-11(9-16)12-5-7-15(2)6-3-4-13(10-17)14(15)8-12/h10,12,16H,1,3-9H2,2H3
• InChI Key: MPIQRISIOKLHTG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.8086	80.86%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4085	40.85%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.8082	80.82%
OATP1B3 inhibitior	+	0.8680	86.80%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6186	61.86%
BSEP inhibitior	-	0.6878	68.78%
P-glycoprotein inhibitior	-	0.9459	94.59%
P-glycoprotein substrate	-	0.8890	88.90%
CYP3A4 substrate	+	0.5696	56.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.8022	80.22%
CYP2C9 inhibition	-	0.5632	56.32%
CYP2C19 inhibition	-	0.5235	52.35%
CYP2D6 inhibition	-	0.8870	88.70%
CYP1A2 inhibition	-	0.6616	66.16%
CYP2C8 inhibition	-	0.7936	79.36%
CYP inhibitory promiscuity	-	0.7113	71.13%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9346	93.46%
Eye irritation	-	0.6659	66.59%
Skin irritation	-	0.7204	72.04%
Skin corrosion	-	0.9719	97.19%
Ames mutagenesis	-	0.6237	62.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4557	45.57%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6243	62.43%
skin sensitisation	+	0.5325	53.25%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.7409	74.09%
Estrogen receptor binding	-	0.6257	62.57%
Androgen receptor binding	-	0.5811	58.11%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5265	52.65%
Aromatase binding	-	0.5681	56.81%
PPAR gamma	-	0.5339	53.39%
Honey bee toxicity	-	0.8909	89.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9947	99.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.13%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.83%	95.56%
CHEMBL233	P35372	Mu opioid receptor	90.09%	97.93%
CHEMBL4040	P28482	MAP kinase ERK2	88.23%	83.82%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.96%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.65%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.27%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.20%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.16%	93.03%
CHEMBL1902	P62942	FK506-binding protein 1A	81.22%	97.05%

Plants that contains it

• Ambrosia arborescens

Cross-Links

• PubChem: 162905050
• LOTUS: LTS0190526
• wikiData: Q105169553