2-[7-Hydroxy-2-(6-hydroxyheptyl)-4-oxochromen-5-yl]acetic acid

Details

• Internal ID: 1b7abd39-f980-4162-bee2-66b9fe0ef20a
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-[7-hydroxy-2-(6-hydroxyheptyl)-4-oxochromen-5-yl]acetic acid
• SMILES (Canonical): CC(CCCCCC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O)O
• SMILES (Isomeric): CC(CCCCCC1=CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O)O
• InChI: InChI=1S/C18H22O6/c1-11(19)5-3-2-4-6-14-10-15(21)18-12(8-17(22)23)7-13(20)9-16(18)24-14/h7,9-11,19-20H,2-6,8H2,1H3,(H,22,23)
• InChI Key: MHZDCKPHJCIIBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₆
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.14163842 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9441	94.41%
Caco-2	-	0.6028	60.28%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6826	68.26%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9280	92.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7533	75.33%
P-glycoprotein inhibitior	-	0.7690	76.90%
P-glycoprotein substrate	-	0.6812	68.12%
CYP3A4 substrate	+	0.5585	55.85%
CYP2C9 substrate	+	0.6108	61.08%
CYP2D6 substrate	-	0.8714	87.14%
CYP3A4 inhibition	+	0.5770	57.70%
CYP2C9 inhibition	-	0.9309	93.09%
CYP2C19 inhibition	-	0.8083	80.83%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.5120	51.20%
CYP2C8 inhibition	-	0.7462	74.62%
CYP inhibitory promiscuity	-	0.9552	95.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6713	67.13%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8343	83.43%
Skin irritation	-	0.7031	70.31%
Skin corrosion	-	0.9164	91.64%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7040	70.40%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5216	52.16%
skin sensitisation	-	0.9291	92.91%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7650	76.50%
Acute Oral Toxicity (c)	III	0.5947	59.47%
Estrogen receptor binding	+	0.8080	80.80%
Androgen receptor binding	+	0.7226	72.26%
Thyroid receptor binding	-	0.5317	53.17%
Glucocorticoid receptor binding	+	0.7321	73.21%
Aromatase binding	+	0.5520	55.20%
PPAR gamma	+	0.8749	87.49%
Honey bee toxicity	-	0.9049	90.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	99.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.44%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.55%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	94.20%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.34%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.15%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.06%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.02%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.14%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162930780
• LOTUS: LTS0015340
• wikiData: Q104171710