[12-(2-Hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate

Details

• Internal ID: ec36a07f-7814-4d27-a9a0-bec21aef7832
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: [12-(2-hydroxypropan-2-yl)-9-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),4-dien-5-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)OC3(CCC(C2C3)C(C)(C)O)C)CC=C(C)C
• SMILES (Isomeric): CC(C)C(=O)OC1=C(C(=O)C2=C(C1=O)OC3(CCC(C2C3)C(C)(C)O)C)CC=C(C)C
• InChI: InChI=1S/C25H34O6/c1-13(2)8-9-15-19(26)18-16-12-25(7,11-10-17(16)24(5,6)29)31-22(18)20(27)21(15)30-23(28)14(3)4/h8,14,16-17,29H,9-12H2,1-7H3
• InChI Key: JTTNQUCEWDQPMF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₆
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.23553880 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	+	0.5718	57.18%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8168	81.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8910	89.10%
OATP1B3 inhibitior	-	0.5575	55.75%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9561	95.61%
P-glycoprotein inhibitior	+	0.5790	57.90%
P-glycoprotein substrate	-	0.7090	70.90%
CYP3A4 substrate	+	0.6712	67.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8945	89.45%
CYP3A4 inhibition	-	0.6507	65.07%
CYP2C9 inhibition	-	0.8251	82.51%
CYP2C19 inhibition	-	0.8260	82.60%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.7189	71.89%
CYP2C8 inhibition	-	0.5660	56.60%
CYP inhibitory promiscuity	-	0.9080	90.80%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7021	70.21%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.8046	80.46%
Skin irritation	+	0.5208	52.08%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5644	56.44%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.6220	62.20%
skin sensitisation	-	0.8106	81.06%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4606	46.06%
Acute Oral Toxicity (c)	III	0.5349	53.49%
Estrogen receptor binding	+	0.7888	78.88%
Androgen receptor binding	+	0.7517	75.17%
Thyroid receptor binding	-	0.5308	53.08%
Glucocorticoid receptor binding	+	0.7877	78.77%
Aromatase binding	+	0.5761	57.61%
PPAR gamma	+	0.8517	85.17%
Honey bee toxicity	-	0.7664	76.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5461	54.61%
Fish aquatic toxicity	+	0.9916	99.16%

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	98.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.05%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	92.82%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.53%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.11%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.39%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.36%	90.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.98%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.30%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.56%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.45%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL5028	O14672	ADAM10	83.71%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.13%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.97%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.83%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.47%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.08%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.08%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.96%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.26%	96.90%

Plants that contains it

• Hypericum erectum

Cross-Links

• PubChem: 636512
• LOTUS: LTS0137685
• wikiData: Q105134987