2,3,7,9-Tetrahydroxy-4,8,10-tris(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one

Details

• Internal ID: 40686c39-6cf9-4e4c-9c7d-2b26224bd67f
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,3,7,9-tetrahydroxy-4,8,10-tris(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C28H32O7/c1-14(2)7-10-17-23(30)18(11-8-15(3)4)27-22(25(17)32)28(33)35-26-19(12-9-16(5)6)24(31)20(29)13-21(26)34-27/h7-9,13,29-32H,10-12H2,1-6H3
• InChI Key: QNAGATQUKNWGFB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₇
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.21480336 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.36
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9451	94.51%
Caco-2	-	0.6814	68.14%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5653	56.53%
OATP2B1 inhibitior	-	0.5670	56.70%
OATP1B1 inhibitior	+	0.7880	78.80%
OATP1B3 inhibitior	+	0.9112	91.12%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6635	66.35%
P-glycoprotein inhibitior	+	0.6649	66.49%
P-glycoprotein substrate	-	0.9117	91.17%
CYP3A4 substrate	-	0.5190	51.90%
CYP2C9 substrate	-	0.5609	56.09%
CYP2D6 substrate	-	0.8539	85.39%
CYP3A4 inhibition	-	0.8852	88.52%
CYP2C9 inhibition	+	0.5677	56.77%
CYP2C19 inhibition	+	0.5895	58.95%
CYP2D6 inhibition	-	0.7693	76.93%
CYP1A2 inhibition	-	0.6245	62.45%
CYP2C8 inhibition	-	0.6323	63.23%
CYP inhibitory promiscuity	-	0.5168	51.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6733	67.33%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.5345	53.45%
Skin irritation	-	0.7106	71.06%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3777	37.77%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7356	73.56%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5863	58.63%
Acute Oral Toxicity (c)	III	0.4443	44.43%
Estrogen receptor binding	+	0.9326	93.26%
Androgen receptor binding	+	0.7182	71.82%
Thyroid receptor binding	+	0.5673	56.73%
Glucocorticoid receptor binding	+	0.8371	83.71%
Aromatase binding	+	0.6483	64.83%
PPAR gamma	+	0.8233	82.33%
Honey bee toxicity	-	0.9346	93.46%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.06%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.24%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.44%	89.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.48%	91.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.91%	93.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.47%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.52%	95.64%

Plants that contains it

• Garcinia parvifolia

Cross-Links

• PubChem: 10504902
• LOTUS: LTS0166769
• wikiData: Q105224290