2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

Details

• Internal ID: c932f987-13cd-4a88-8a2c-fb297c8d3c3c
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
• InChI: InChI=1S/C21H18O7/c1-9(2)5-14(24)18-11(4)19-16(7-15(18)25)27-20-12(8-22)13(23)6-10(3)17(20)21(26)28-19/h5-8,23,25H,1-4H3
• InChI Key: GRJLKDCRKHDXSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₇
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.10525291 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.5676	56.76%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7117	71.17%
OATP2B1 inhibitior	-	0.7135	71.35%
OATP1B1 inhibitior	-	0.3553	35.53%
OATP1B3 inhibitior	+	0.7967	79.67%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6864	68.64%
P-glycoprotein inhibitior	-	0.7082	70.82%
P-glycoprotein substrate	-	0.8381	83.81%
CYP3A4 substrate	+	0.5224	52.24%
CYP2C9 substrate	+	0.5924	59.24%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.8560	85.60%
CYP2C9 inhibition	+	0.7215	72.15%
CYP2C19 inhibition	+	0.5377	53.77%
CYP2D6 inhibition	-	0.8574	85.74%
CYP1A2 inhibition	-	0.7971	79.71%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5495	54.95%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Danger	0.4886	48.86%
Eye corrosion	-	0.9913	99.13%
Eye irritation	+	0.7276	72.76%
Skin irritation	-	0.6592	65.92%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	+	0.5523	55.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.4401	44.01%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.6857	68.57%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6959	69.59%
Acute Oral Toxicity (c)	III	0.4929	49.29%
Estrogen receptor binding	+	0.8542	85.42%
Androgen receptor binding	+	0.7148	71.48%
Thyroid receptor binding	-	0.5266	52.66%
Glucocorticoid receptor binding	+	0.6358	63.58%
Aromatase binding	-	0.5876	58.76%
PPAR gamma	+	0.6515	65.15%
Honey bee toxicity	-	0.9217	92.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.95%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.49%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.31%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.31%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.02%	89.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	93.01%	98.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.02%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.42%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.50%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.53%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44254254
• LOTUS: LTS0046633
• wikiData: Q27137144