2-Methyl-5-propan-2-yl-7-oxabicyclo[4.1.0]heptane-2,3-diol

Details

• Internal ID: 46bcbb12-cd44-44be-a4e2-088a4ce4b518
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2-methyl-5-propan-2-yl-7-oxabicyclo[4.1.0]heptane-2,3-diol
• SMILES (Canonical): CC(C)C1CC(C(C2C1O2)(C)O)O
• SMILES (Isomeric): CC(C)C1CC(C(C2C1O2)(C)O)O
• InChI: InChI=1S/C10H18O3/c1-5(2)6-4-7(11)10(3,12)9-8(6)13-9/h5-9,11-12H,4H2,1-3H3
• InChI Key: FRXVTMDPVUFGKF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9676	96.76%
Caco-2	-	0.7766	77.66%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5439	54.39%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9693	96.93%
P-glycoprotein inhibitior	-	0.9670	96.70%
P-glycoprotein substrate	-	0.8989	89.89%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7370	73.70%
CYP3A4 inhibition	-	0.9500	95.00%
CYP2C9 inhibition	-	0.9220	92.20%
CYP2C19 inhibition	-	0.8640	86.40%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.8721	87.21%
CYP2C8 inhibition	-	0.9794	97.94%
CYP inhibitory promiscuity	-	0.9801	98.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5953	59.53%
Eye corrosion	-	0.9629	96.29%
Eye irritation	-	0.4848	48.48%
Skin irritation	-	0.5660	56.60%
Skin corrosion	-	0.8098	80.98%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7088	70.88%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.6478	64.78%
skin sensitisation	-	0.6029	60.29%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6240	62.40%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	-	0.5540	55.40%
Androgen receptor binding	-	0.7938	79.38%
Thyroid receptor binding	-	0.5267	52.67%
Glucocorticoid receptor binding	-	0.6651	66.51%
Aromatase binding	-	0.8251	82.51%
PPAR gamma	-	0.6872	68.72%
Honey bee toxicity	-	0.8876	88.76%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6247	62.47%

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	92.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	87.08%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.75%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.38%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.14%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.63%	96.77%

Plants that contains it

• Boswellia sacra

Cross-Links

• PubChem: 74959283
• LOTUS: LTS0224866
• wikiData: Q105000493