3-[2,3,4,6-Tetrahydroxy-1-(3-hydroxyprop-1-enyl)-5-oxobenzo[7]annulen-7-yl]prop-2-enal

Details

• Internal ID: 0b6f9d53-3413-45ef-a4e8-da8eb8f4ca0b
• Taxonomy: Hydrocarbon derivatives > Tropones > Tropolones
• IUPAC Name: 3-[2,3,4,6-tetrahydroxy-1-(3-hydroxyprop-1-enyl)-5-oxobenzo[7]annulen-7-yl]prop-2-enal
• InChI: InChI=1S/C17H14O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-7,19,21,23-24H,8H2,(H,20,22)
• InChI Key: DGZLOXRFKKMNBH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.24
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9467	94.67%
Caco-2	-	0.9045	90.45%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4678	46.78%
OATP2B1 inhibitior	-	0.6787	67.87%
OATP1B1 inhibitior	+	0.8129	81.29%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.8832	88.32%
P-glycoprotein substrate	-	0.7533	75.33%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	-	0.6844	68.44%
CYP2C9 inhibition	-	0.7432	74.32%
CYP2C19 inhibition	-	0.8652	86.52%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.5130	51.30%
CYP2C8 inhibition	-	0.6005	60.05%
CYP inhibitory promiscuity	-	0.8347	83.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8675	86.75%
Carcinogenicity (trinary)	Non-required	0.6810	68.10%
Eye corrosion	-	0.9858	98.58%
Eye irritation	+	0.8584	85.84%
Skin irritation	-	0.5272	52.72%
Skin corrosion	-	0.8768	87.68%
Ames mutagenesis	+	0.5236	52.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7316	73.16%
Micronuclear	+	0.6081	60.81%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.6022	60.22%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6812	68.12%
Acute Oral Toxicity (c)	III	0.4578	45.78%
Estrogen receptor binding	+	0.8783	87.83%
Androgen receptor binding	+	0.6606	66.06%
Thyroid receptor binding	-	0.5407	54.07%
Glucocorticoid receptor binding	+	0.9080	90.80%
Aromatase binding	+	0.7646	76.46%
PPAR gamma	+	0.8919	89.19%
Honey bee toxicity	-	0.8972	89.72%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9702	97.02%

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	98.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.72%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.98%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.03%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.20%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.55%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.18%	89.34%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.66%	91.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.23%	80.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.81%	86.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.66%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	80.60%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162869211
• LOTUS: LTS0181814
• wikiData: Q104979674