5-(1-hydroxypropan-2-yl)-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one

Details

• Internal ID: 246c2935-6a58-450d-85a3-082695d05574
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 5-(1-hydroxypropan-2-yl)-3,8-dimethyl-6,7,8,8a-tetrahydro-1H-azulen-2-one
• InChI: InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3
• InChI Key: WBGVSMJTALQZER-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: 1.90
• Atomic LogP (AlogP): 2.88
• 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	+	0.9959	99.59%
Caco-2	+	0.9053	90.53%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5607	56.07%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9144	91.44%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6028	60.28%
BSEP inhibitior	-	0.8203	82.03%
P-glycoprotein inhibitior	-	0.8957	89.57%
P-glycoprotein substrate	-	0.7935	79.35%
CYP3A4 substrate	-	0.5054	50.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.8571	85.71%
CYP2C9 inhibition	-	0.8203	82.03%
CYP2C19 inhibition	-	0.7784	77.84%
CYP2D6 inhibition	-	0.8826	88.26%
CYP1A2 inhibition	+	0.5160	51.60%
CYP2C8 inhibition	-	0.9384	93.84%
CYP inhibitory promiscuity	-	0.8732	87.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6473	64.73%
Eye corrosion	-	0.9712	97.12%
Eye irritation	-	0.6802	68.02%
Skin irritation	-	0.5383	53.83%
Skin corrosion	-	0.9587	95.87%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4787	47.87%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6142	61.42%
skin sensitisation	-	0.6082	60.82%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7696	76.96%
Acute Oral Toxicity (c)	III	0.7677	76.77%
Estrogen receptor binding	-	0.9075	90.75%
Androgen receptor binding	-	0.4884	48.84%
Thyroid receptor binding	-	0.5850	58.50%
Glucocorticoid receptor binding	-	0.7529	75.29%
Aromatase binding	-	0.7225	72.25%
PPAR gamma	-	0.7237	72.37%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9269	92.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.46%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.47%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.26%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.64%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.80%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.51%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.47%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.55%	90.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.97%	97.25%

Plants that contains it

• Christiana africana

Cross-Links

• PubChem: 163085215
• LOTUS: LTS0233368
• wikiData: Q105300728