Carvenone oxide

Details

• Internal ID: 9e564cc0-31fc-4d89-bb6a-6f95c235f4ea
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 3-methyl-6-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
• SMILES (Canonical): CC1CCC2(C(C1=O)O2)C(C)C
• SMILES (Isomeric): CC1CCC2(C(C1=O)O2)C(C)C
• InChI: InChI=1S/C10H16O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h6-7,9H,4-5H2,1-3H3
• InChI Key: ROVXCLHKSQINCN-UHFFFAOYSA-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): 29.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 5729-99-7
• SCHEMBL13846235
• DTXSID30338540
• ROVXCLHKSQINCN-UHFFFAOYSA-N
• 7-Oxabicyclo[4.1.0]heptan-2-one, 3-methyl-6-(1-methylethyl)-
• 6-Isopropyl-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.5588	55.88%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5122	51.22%
OATP2B1 inhibitior	-	0.8375	83.75%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9784	97.84%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9348	93.48%
P-glycoprotein inhibitior	-	0.9626	96.26%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	-	0.5599	55.99%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.8896	88.96%
CYP2C9 inhibition	-	0.8200	82.00%
CYP2C19 inhibition	-	0.7307	73.07%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.5146	51.46%
CYP2C8 inhibition	-	0.9820	98.20%
CYP inhibitory promiscuity	-	0.9762	97.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5919	59.19%
Eye corrosion	-	0.9184	91.84%
Eye irritation	+	0.6794	67.94%
Skin irritation	+	0.6391	63.91%
Skin corrosion	-	0.8190	81.90%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7839	78.39%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.6409	64.09%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.6506	65.06%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	-	0.7747	77.47%
Androgen receptor binding	-	0.5616	56.16%
Thyroid receptor binding	-	0.7791	77.91%
Glucocorticoid receptor binding	-	0.8834	88.34%
Aromatase binding	-	0.8697	86.97%
PPAR gamma	-	0.6970	69.70%
Honey bee toxicity	-	0.8751	87.51%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5122	51.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.47%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.64%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.73%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.80%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.76%	96.77%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.07%	94.66%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.99%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.51%	95.89%
CHEMBL4072	P07858	Cathepsin B	80.28%	93.67%

Plants that contains it

• Rhododendron groenlandicum

Cross-Links

• PubChem: 549742
• LOTUS: LTS0027068
• wikiData: Q82106987