(1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one

Details

• Internal ID: 974850b6-b711-443e-bdfa-1db5525338f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: (1R,1aR,7R,7aS,7bR)-1-(hydroxymethyl)-1,4,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
• InChI: InChI=1S/C15H22O2/c1-8-4-5-10-9(2)12(17)6-11-14(13(8)10)15(11,3)7-16/h8,11,13-14,16H,4-7H2,1-3H3/t8-,11-,13-,14-,15-/m1/s1
• InChI Key: FFODVFHYFVHCLI-ZENKMJSXSA-N
• Popularity: 2 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): 2.57
• 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	+	0.9946	99.46%
Caco-2	+	0.8072	80.72%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5430	54.30%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5092	50.92%
BSEP inhibitior	-	0.8677	86.77%
P-glycoprotein inhibitior	-	0.9022	90.22%
P-glycoprotein substrate	-	0.8694	86.94%
CYP3A4 substrate	+	0.5946	59.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.7709	77.09%
CYP2C19 inhibition	-	0.7884	78.84%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.6121	61.21%
CYP2C8 inhibition	-	0.8881	88.81%
CYP inhibitory promiscuity	-	0.8607	86.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5899	58.99%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.7001	70.01%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5230	52.30%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6172	61.72%
skin sensitisation	-	0.6683	66.83%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5680	56.80%
Acute Oral Toxicity (c)	III	0.8019	80.19%
Estrogen receptor binding	-	0.5512	55.12%
Androgen receptor binding	+	0.7174	71.74%
Thyroid receptor binding	-	0.5876	58.76%
Glucocorticoid receptor binding	-	0.5497	54.97%
Aromatase binding	-	0.7890	78.90%
PPAR gamma	-	0.7458	74.58%
Honey bee toxicity	-	0.9005	90.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9240	92.40%

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	91.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.57%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.42%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.20%	97.09%
CHEMBL1871	P10275	Androgen Receptor	83.61%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.59%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	80.93%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.35%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.33%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10776070
• LOTUS: LTS0209684
• wikiData: Q104994600