7-[10-(5-Hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione

Details

• Internal ID: 4a2be6b0-d5dd-4399-9d64-facabcc1d548
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 7-[10-(5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
• SMILES (Canonical): CC1C2C(C(C1=O)(C(=O)O2)C)(C)C=CC=CC=CC=CC=C(C)C3C(=CC(C(O3)C)(C)O)C
• SMILES (Isomeric): CC1C2C(C(C1=O)(C(=O)O2)C)(C)C=CC=CC=CC=CC=C(C)C3C(=CC(C(O3)C)(C)O)C
• InChI: InChI=1S/C28H36O5/c1-18(22-19(2)17-27(6,31)21(4)32-22)15-13-11-9-8-10-12-14-16-26(5)24-20(3)23(29)28(26,7)25(30)33-24/h8-17,20-22,24,31H,1-7H3
• InChI Key: XIMIJLIJIXHXPJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₅
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25627424 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9575	95.75%
Caco-2	-	0.7068	70.68%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7723	77.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8885	88.85%
P-glycoprotein inhibitior	+	0.6840	68.40%
P-glycoprotein substrate	-	0.6720	67.20%
CYP3A4 substrate	+	0.6350	63.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8956	89.56%
CYP3A4 inhibition	-	0.7480	74.80%
CYP2C9 inhibition	-	0.9285	92.85%
CYP2C19 inhibition	-	0.9001	90.01%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.9017	90.17%
CYP2C8 inhibition	-	0.8248	82.48%
CYP inhibitory promiscuity	-	0.8484	84.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.5779	57.79%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.9510	95.10%
Skin irritation	-	0.5135	51.35%
Skin corrosion	-	0.8942	89.42%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6799	67.99%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.6161	61.61%
skin sensitisation	-	0.7321	73.21%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7647	76.47%
Acute Oral Toxicity (c)	III	0.4876	48.76%
Estrogen receptor binding	+	0.7939	79.39%
Androgen receptor binding	+	0.6519	65.19%
Thyroid receptor binding	+	0.7293	72.93%
Glucocorticoid receptor binding	+	0.5868	58.68%
Aromatase binding	+	0.7098	70.98%
PPAR gamma	+	0.6692	66.92%
Honey bee toxicity	-	0.8359	83.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8924	89.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.80%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.63%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.79%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.60%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.97%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.78%	94.75%
CHEMBL230	P35354	Cyclooxygenase-2	85.67%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.25%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.97%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.54%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063510
• LOTUS: LTS0036129
• wikiData: Q104201018