2-Hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one

Details

• Internal ID: cdd4767e-a7db-499a-8a5b-18ac4b11ec3d
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 2-hydroxy-3,3a-dimethyl-5-prop-1-en-2-yl-1a,2,3,4,5,7b-hexahydronaphtho[1,2-b]oxiren-6-one
• SMILES (Canonical): CC1C(C2C(O2)C3=CC(=O)C(CC13C)C(=C)C)O
• SMILES (Isomeric): CC1C(C2C(O2)C3=CC(=O)C(CC13C)C(=C)C)O
• InChI: InChI=1S/C15H20O3/c1-7(2)9-6-15(4)8(3)12(17)14-13(18-14)10(15)5-11(9)16/h5,8-9,12-14,17H,1,6H2,2-4H3
• InChI Key: OXZGFGFICRZIFY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 3
• 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	+	0.9937	99.37%
Caco-2	+	0.5986	59.86%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4798	47.98%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8796	87.96%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8858	88.58%
P-glycoprotein inhibitior	-	0.9168	91.68%
P-glycoprotein substrate	-	0.7837	78.37%
CYP3A4 substrate	+	0.5874	58.74%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.7200	72.00%
CYP2C9 inhibition	-	0.7971	79.71%
CYP2C19 inhibition	-	0.6658	66.58%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	-	0.5547	55.47%
CYP2C8 inhibition	-	0.8972	89.72%
CYP inhibitory promiscuity	-	0.6806	68.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5418	54.18%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.9028	90.28%
Skin irritation	-	0.5352	53.52%
Skin corrosion	-	0.9115	91.15%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6076	60.76%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.6172	61.72%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5605	56.05%
Acute Oral Toxicity (c)	III	0.4179	41.79%
Estrogen receptor binding	-	0.5995	59.95%
Androgen receptor binding	+	0.5371	53.71%
Thyroid receptor binding	-	0.6529	65.29%
Glucocorticoid receptor binding	-	0.6958	69.58%
Aromatase binding	-	0.6105	61.05%
PPAR gamma	-	0.6039	60.39%
Honey bee toxicity	-	0.8592	85.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9825	98.25%

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	98.80%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.67%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.00%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	94.68%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.89%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.36%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.19%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.61%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.41%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118797149
• LOTUS: LTS0101576
• wikiData: Q105203069