5-Hexa-1,3-dienyl-2-(11-hydroxy-3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl)-5-methyl-4-oxofuran-3-carboxylic acid

Details

• Internal ID: 48937daf-1392-47aa-b694-b9eed09f04dc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 5-hexa-1,3-dienyl-2-(11-hydroxy-3,7,8,10-tetramethyl-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-4-yl)-5-methyl-4-oxofuran-3-carboxylic acid
• InChI: InChI=1S/C27H32O7/c1-7-8-9-10-11-27(6)25(29)22(26(30)31)24(34-27)20-16(5)32-18-12-17(28)14(3)19-13(2)15(4)33-23(20)21(18)19/h8-13,15-16,20,23,28H,7H2,1-6H3,(H,30,31)
• InChI Key: JSAPZAGTHMKMMK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₇
• Molecular Weight: 468.50 g/mol
• Exact Mass: 468.21480336 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	-	0.5792	57.92%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8111	81.11%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.7901	79.01%
OATP1B3 inhibitior	+	0.8592	85.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8647	86.47%
P-glycoprotein inhibitior	+	0.7675	76.75%
P-glycoprotein substrate	-	0.5578	55.78%
CYP3A4 substrate	+	0.6375	63.75%
CYP2C9 substrate	-	0.5876	58.76%
CYP2D6 substrate	-	0.8763	87.63%
CYP3A4 inhibition	-	0.7267	72.67%
CYP2C9 inhibition	+	0.8677	86.77%
CYP2C19 inhibition	+	0.6179	61.79%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.7867	78.67%
CYP2C8 inhibition	+	0.6674	66.74%
CYP inhibitory promiscuity	+	0.7458	74.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.5448	54.48%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8729	87.29%
Skin irritation	-	0.6580	65.80%
Skin corrosion	-	0.9212	92.12%
Ames mutagenesis	+	0.5246	52.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6682	66.82%
Micronuclear	+	0.7159	71.59%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.7300	73.00%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6219	62.19%
Acute Oral Toxicity (c)	III	0.5140	51.40%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.7183	71.83%
Thyroid receptor binding	+	0.5942	59.42%
Glucocorticoid receptor binding	+	0.8309	83.09%
Aromatase binding	+	0.6015	60.15%
PPAR gamma	+	0.7456	74.56%
Honey bee toxicity	-	0.8540	85.40%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9894	98.94%

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	96.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.87%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.57%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.51%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.59%	94.42%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.96%	82.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.14%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162888482
• LOTUS: LTS0225365
• wikiData: Q104169822