3a-Hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one

Details

• Internal ID: ebe985ff-2d5c-4d8a-8f66-e35727c0aac4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one
• InChI: InChI=1S/C15H22O2/c1-9(2)12-6-5-10(3)14-13(16)7-11(4)15(14,17)8-12/h7,10,12,14,17H,1,5-6,8H2,2-4H3
• InChI Key: XBNHGYFVAHUWBF-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: 2.70
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.7692	76.92%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.5549	55.49%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9436	94.36%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8735	87.35%
P-glycoprotein inhibitior	-	0.9269	92.69%
P-glycoprotein substrate	-	0.7640	76.40%
CYP3A4 substrate	+	0.5661	56.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.8882	88.82%
CYP2C9 inhibition	-	0.7987	79.87%
CYP2C19 inhibition	-	0.7508	75.08%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	+	0.5162	51.62%
CYP2C8 inhibition	-	0.8964	89.64%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5068	50.68%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.6625	66.25%
Skin irritation	+	0.6932	69.32%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6237	62.37%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6231	62.31%
skin sensitisation	-	0.5719	57.19%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5727	57.27%
Acute Oral Toxicity (c)	III	0.5721	57.21%
Estrogen receptor binding	-	0.7427	74.27%
Androgen receptor binding	+	0.5351	53.51%
Thyroid receptor binding	-	0.6686	66.86%
Glucocorticoid receptor binding	-	0.6310	63.10%
Aromatase binding	-	0.6348	63.48%
PPAR gamma	-	0.6851	68.51%
Honey bee toxicity	-	0.9287	92.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9657	96.57%

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	95.73%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.35%	94.80%
CHEMBL2581	P07339	Cathepsin D	92.70%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	92.55%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.32%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.02%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.81%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.75%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.48%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.80%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.79%	97.25%

Plants that contains it

• Jatropha integerrima

Cross-Links

• PubChem: 75079693
• LOTUS: LTS0017635
• wikiData: Q105324585