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

Details

• Internal ID: 38b70c4b-1af0-4038-b726-e06a4920799e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Aromadendrane sesquiterpenoids > 5,10-cycloaromadendrane sesquiterpenoids
• IUPAC Name: 1,4-bis(hydroxymethyl)-1,7-dimethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
• InChI: InChI=1S/C15H22O3/c1-8-3-4-9-10(6-16)12(18)5-11-14(13(8)9)15(11,2)7-17/h8,11,13-14,16-17H,3-7H2,1-2H3
• InChI Key: VLGRNQGKSPLWPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.6284	62.84%
Blood Brain Barrier	+	0.6781	67.81%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6347	63.47%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5429	54.29%
BSEP inhibitior	-	0.8975	89.75%
P-glycoprotein inhibitior	-	0.8965	89.65%
P-glycoprotein substrate	-	0.8576	85.76%
CYP3A4 substrate	+	0.5984	59.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.9406	94.06%
CYP2C9 inhibition	-	0.8028	80.28%
CYP2C19 inhibition	-	0.8349	83.49%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.6768	67.68%
CYP2C8 inhibition	-	0.8733	87.33%
CYP inhibitory promiscuity	-	0.8885	88.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5535	55.35%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.5899	58.99%
Skin irritation	-	0.6150	61.50%
Skin corrosion	-	0.9469	94.69%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5623	56.23%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5672	56.72%
skin sensitisation	-	0.7890	78.90%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.4651	46.51%
Acute Oral Toxicity (c)	III	0.6107	61.07%
Estrogen receptor binding	+	0.6980	69.80%
Androgen receptor binding	+	0.6919	69.19%
Thyroid receptor binding	-	0.5163	51.63%
Glucocorticoid receptor binding	+	0.6290	62.90%
Aromatase binding	-	0.7784	77.84%
PPAR gamma	-	0.6664	66.64%
Honey bee toxicity	-	0.8860	88.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9351	93.51%

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	94.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.92%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.29%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.20%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.65%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.24%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.19%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.86%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.74%	95.50%
CHEMBL1871	P10275	Androgen Receptor	81.41%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.07%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.58%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85288479
• LOTUS: LTS0255582
• wikiData: Q105288377