2-(6-Methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl)propan-2-ol

Details

• Internal ID: 6e045ff9-130f-4b5b-819a-a11ff1dfa372
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-3-yl)propan-2-ol
• SMILES (Canonical): CC12CCC(=CC1O2)C(C)(C)O
• SMILES (Isomeric): CC12CCC(=CC1O2)C(C)(C)O
• InChI: InChI=1S/C10H16O2/c1-9(2,11)7-4-5-10(3)8(6-7)12-10/h6,8,11H,4-5H2,1-3H3
• InChI Key: HOKBNIXMVJUWKV-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): 32.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.7359	73.59%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.3898	38.98%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9423	94.23%
P-glycoprotein inhibitior	-	0.9747	97.47%
P-glycoprotein substrate	-	0.9129	91.29%
CYP3A4 substrate	-	0.5054	50.54%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	-	0.7391	73.91%
CYP3A4 inhibition	-	0.7662	76.62%
CYP2C9 inhibition	-	0.5542	55.42%
CYP2C19 inhibition	+	0.5144	51.44%
CYP2D6 inhibition	-	0.8957	89.57%
CYP1A2 inhibition	-	0.5537	55.37%
CYP2C8 inhibition	-	0.8254	82.54%
CYP inhibitory promiscuity	-	0.7976	79.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5709	57.09%
Eye corrosion	-	0.9512	95.12%
Eye irritation	-	0.6155	61.55%
Skin irritation	+	0.6016	60.16%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8066	80.66%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.7427	74.27%
skin sensitisation	+	0.6977	69.77%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5460	54.60%
Acute Oral Toxicity (c)	III	0.6687	66.87%
Estrogen receptor binding	-	0.8421	84.21%
Androgen receptor binding	-	0.7350	73.50%
Thyroid receptor binding	-	0.7892	78.92%
Glucocorticoid receptor binding	-	0.7519	75.19%
Aromatase binding	-	0.9017	90.17%
PPAR gamma	-	0.8722	87.22%
Honey bee toxicity	-	0.8860	88.60%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.6855	68.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.77%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.41%	95.56%
CHEMBL1977	P11473	Vitamin D receptor	80.82%	99.43%
CHEMBL2039	P27338	Monoamine oxidase B	80.31%	92.51%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.25%	92.94%

Plants that contains it

• Curcuma comosa

Cross-Links

• PubChem: 74390185
• LOTUS: LTS0114819
• wikiData: Q105031323