Rose oxide

Details

• Internal ID: 5652628a-2e4f-4d52-b4a3-8836960a6479
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 4-methyl-2-(2-methylprop-1-enyl)oxane
• InChI: InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3
• InChI Key: CZCBTSFUTPZVKJ-UHFFFAOYSA-N
• Popularity: 69 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O
• Molecular Weight: 154.25 g/mol
• Exact Mass: 154.135765193 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.9555	95.55%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4661	46.61%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9518	95.18%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9252	92.52%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9271	92.71%
CYP3A4 substrate	-	0.5235	52.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7308	73.08%
CYP3A4 inhibition	-	0.8712	87.12%
CYP2C9 inhibition	-	0.8386	83.86%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.9235	92.35%
CYP1A2 inhibition	-	0.5646	56.46%
CYP2C8 inhibition	-	0.9383	93.83%
CYP inhibitory promiscuity	-	0.7988	79.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7928	79.28%
Carcinogenicity (trinary)	Non-required	0.4956	49.56%
Eye corrosion	-	0.7252	72.52%
Eye irritation	+	0.9311	93.11%
Skin irritation	+	0.6052	60.52%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6487	64.87%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.6912	69.12%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.5688	56.88%
Acute Oral Toxicity (c)	III	0.8180	81.80%
Estrogen receptor binding	-	0.9621	96.21%
Androgen receptor binding	-	0.8941	89.41%
Thyroid receptor binding	-	0.7749	77.49%
Glucocorticoid receptor binding	-	0.8705	87.05%
Aromatase binding	-	0.9151	91.51%
PPAR gamma	-	0.8882	88.82%
Honey bee toxicity	-	0.7305	73.05%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8410	84.10%

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	88.44%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.10%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.56%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.79%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.48%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.91%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.94%	89.00%

Plants that contains it

• Aloysia citrodora
• Corymbia citriodora
• Cryptomeria japonica
• Daphne odora
• Ferula fukanensis
• Magnolia biondii
• Magnolia denudata
• Magnolia kobus
• Magnolia salicifolia
• Magnolia sprengeri
• Paeonia lactiflora
• Pelargonium graveolens
• Pelargonium quercifolium
• Pelargonium vitifolium
• Pimenta racemosa
• Rosa gallica
• Swertia japonica
• Zingiber officinale

Cross-Links

• PubChem: 27866
• NPASS: NPC19488
• LOTUS: LTS0036561
• wikiData: Q417155