[8a-Hydroperoxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,4,5,6,7,8-hexahydroazulen-5-yl]methanol

Details

• Internal ID: e8409c6f-a41f-4552-ac2f-3f56623b2337
• Taxonomy: Organic oxygen compounds > Organic hydroperoxides
• IUPAC Name: [8a-hydroperoxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,4,5,6,7,8-hexahydroazulen-5-yl]methanol
• InChI: InChI=1S/C15H26O4/c1-10-4-5-11(7-16)12(8-17)13-6-14(2,3)9-15(10,13)19-18/h6,10-12,16-18H,4-5,7-9H2,1-3H3
• InChI Key: PMHPKACPFSSSGB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.6458	64.58%
Blood Brain Barrier	+	0.6135	61.35%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6616	66.16%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7195	71.95%
BSEP inhibitior	-	0.9351	93.51%
P-glycoprotein inhibitior	-	0.9462	94.62%
P-glycoprotein substrate	-	0.7162	71.62%
CYP3A4 substrate	+	0.5461	54.61%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7540	75.40%
CYP3A4 inhibition	-	0.8308	83.08%
CYP2C9 inhibition	-	0.7534	75.34%
CYP2C19 inhibition	-	0.7937	79.37%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	-	0.7796	77.96%
CYP2C8 inhibition	-	0.7434	74.34%
CYP inhibitory promiscuity	-	0.7950	79.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6385	63.85%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.8617	86.17%
Skin irritation	-	0.6950	69.50%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6599	65.99%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.7574	75.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6876	68.76%
Acute Oral Toxicity (c)	III	0.5894	58.94%
Estrogen receptor binding	-	0.7196	71.96%
Androgen receptor binding	+	0.6322	63.22%
Thyroid receptor binding	+	0.5328	53.28%
Glucocorticoid receptor binding	-	0.6391	63.91%
Aromatase binding	-	0.6220	62.20%
PPAR gamma	-	0.6978	69.78%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9643	96.43%

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	97.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL240	Q12809	HERG	95.62%	89.76%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.54%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.85%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.89%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.83%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.86%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.02%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163045659
• LOTUS: LTS0214966
• wikiData: Q104195024