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

Details

• Internal ID: c4ef40cd-8852-493d-ad3f-e30553912a04
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: 4-(hydroxymethyl)-1,1,7-trimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
• InChI: InChI=1S/C15H22O2/c1-8-4-5-9-10(7-16)12(17)6-11-14(13(8)9)15(11,2)3/h8,11,13-14,16H,4-7H2,1-3H3
• InChI Key: CSYGBALGUZIIBA-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: 2.40
• 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	+	0.9942	99.42%
Caco-2	+	0.6941	69.41%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5911	59.11%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5409	54.09%
BSEP inhibitior	-	0.9173	91.73%
P-glycoprotein inhibitior	-	0.8384	83.84%
P-glycoprotein substrate	-	0.8693	86.93%
CYP3A4 substrate	+	0.5711	57.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.9511	95.11%
CYP2C9 inhibition	-	0.7247	72.47%
CYP2C19 inhibition	-	0.7848	78.48%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	-	0.6378	63.78%
CYP2C8 inhibition	-	0.8913	89.13%
CYP inhibitory promiscuity	-	0.8610	86.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5717	57.17%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.4901	49.01%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4622	46.22%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5422	54.22%
skin sensitisation	-	0.6502	65.02%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5137	51.37%
Acute Oral Toxicity (c)	III	0.7253	72.53%
Estrogen receptor binding	+	0.5800	58.00%
Androgen receptor binding	+	0.6458	64.58%
Thyroid receptor binding	-	0.6175	61.75%
Glucocorticoid receptor binding	-	0.5277	52.77%
Aromatase binding	-	0.8361	83.61%
PPAR gamma	-	0.6682	66.82%
Honey bee toxicity	-	0.8757	87.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9369	93.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.15%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.60%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.20%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.08%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.94%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.33%	95.89%
CHEMBL1871	P10275	Androgen Receptor	81.22%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.95%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	80.83%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.65%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.44%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85264331
• LOTUS: LTS0236677
• wikiData: Q104969637