3-Hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde

Details

• Internal ID: 5fa89f88-3ac7-4460-9881-d007e80902d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-hydroxy-8a-methyl-3-prop-1-en-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carbaldehyde
• InChI: InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3
• InChI Key: PCZBIBVQEWVBFK-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: 2.80
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7715	77.15%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4834	48.34%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7219	72.19%
P-glycoprotein inhibitior	-	0.9569	95.69%
P-glycoprotein substrate	-	0.8620	86.20%
CYP3A4 substrate	+	0.5656	56.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	-	0.8623	86.23%
CYP2C9 inhibition	-	0.8304	83.04%
CYP2C19 inhibition	-	0.7210	72.10%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	-	0.6391	63.91%
CYP2C8 inhibition	-	0.8103	81.03%
CYP inhibitory promiscuity	-	0.9492	94.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5128	51.28%
Eye corrosion	-	0.9694	96.94%
Eye irritation	-	0.5406	54.06%
Skin irritation	+	0.5614	56.14%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4918	49.18%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5746	57.46%
skin sensitisation	+	0.5766	57.66%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7102	71.02%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7502	75.02%
Acute Oral Toxicity (c)	III	0.7317	73.17%
Estrogen receptor binding	-	0.5649	56.49%
Androgen receptor binding	-	0.6525	65.25%
Thyroid receptor binding	-	0.4949	49.49%
Glucocorticoid receptor binding	-	0.5646	56.46%
Aromatase binding	-	0.5929	59.29%
PPAR gamma	-	0.5600	56.00%
Honey bee toxicity	-	0.9083	90.83%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9571	95.71%

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	96.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.95%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.04%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.98%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.52%	92.94%
CHEMBL1951	P21397	Monoamine oxidase A	81.58%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.58%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.14%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.43%	93.03%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 163073064
• LOTUS: LTS0175323
• wikiData: Q105206229