2,3-Epoxy-2,6-dimethyl-5,7-octadien-4-ol

Details

• Internal ID: 12861b70-2a20-46b7-a6a8-c16732ab48e4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1R,2E)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpenta-2,4-dien-1-ol
• InChI: InChI=1S/C10H16O2/c1-5-7(2)6-8(11)9-10(3,4)12-9/h5-6,8-9,11H,1H2,2-4H3/b7-6+/t8-,9-/m1/s1
• InChI Key: CBSSJRUNXRLTBZ-VRIGTBSNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9731	97.31%
Caco-2	+	0.5997	59.97%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4938	49.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8230	82.30%
P-glycoprotein inhibitior	-	0.9702	97.02%
P-glycoprotein substrate	-	0.9327	93.27%
CYP3A4 substrate	-	0.5243	52.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7867	78.67%
CYP3A4 inhibition	-	0.8865	88.65%
CYP2C9 inhibition	-	0.7174	71.74%
CYP2C19 inhibition	-	0.5734	57.34%
CYP2D6 inhibition	-	0.9381	93.81%
CYP1A2 inhibition	-	0.7220	72.20%
CYP2C8 inhibition	-	0.8622	86.22%
CYP inhibitory promiscuity	-	0.6876	68.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6228	62.28%
Carcinogenicity (trinary)	Non-required	0.6162	61.62%
Eye corrosion	-	0.8176	81.76%
Eye irritation	+	0.5875	58.75%
Skin irritation	+	0.5942	59.42%
Skin corrosion	-	0.8444	84.44%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6437	64.37%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.7263	72.63%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5763	57.63%
Acute Oral Toxicity (c)	III	0.7258	72.58%
Estrogen receptor binding	-	0.8564	85.64%
Androgen receptor binding	-	0.7714	77.14%
Thyroid receptor binding	-	0.7881	78.81%
Glucocorticoid receptor binding	-	0.8396	83.96%
Aromatase binding	-	0.8180	81.80%
PPAR gamma	-	0.7605	76.05%
Honey bee toxicity	-	0.6222	62.22%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.3818	38.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.41%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.67%	91.49%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.86%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.21%	95.58%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	81.17%	97.34%

Plants that contains it

• Cineraria erodioides

Cross-Links

• PubChem: 163184537
• LOTUS: LTS0194798
• wikiData: Q104952769