10-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,7,9-tetrahydroxy-4-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one

Details

• Internal ID: 4548f621-aba3-464b-a846-5d941cf92d3b
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 10-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,7,9-tetrahydroxy-4-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C28H32O7/c1-15(2)7-6-8-17(5)10-12-18-20(29)13-21(30)24-27(18)34-23-14-22(31)25(32)19(11-9-16(3)4)26(23)35-28(24)33/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+
• InChI Key: PBDBSKFFPDXXGZ-LICLKQGHSA-N
• Popularity: 2 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): 6.58
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9205	92.05%
Caco-2	-	0.7162	71.62%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6521	65.21%
OATP2B1 inhibitior	-	0.5723	57.23%
OATP1B1 inhibitior	+	0.7988	79.88%
OATP1B3 inhibitior	+	0.8075	80.75%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8326	83.26%
P-glycoprotein inhibitior	+	0.7557	75.57%
P-glycoprotein substrate	-	0.8383	83.83%
CYP3A4 substrate	+	0.5557	55.57%
CYP2C9 substrate	-	0.5609	56.09%
CYP2D6 substrate	-	0.8539	85.39%
CYP3A4 inhibition	-	0.7382	73.82%
CYP2C9 inhibition	+	0.5275	52.75%
CYP2C19 inhibition	+	0.6172	61.72%
CYP2D6 inhibition	-	0.8038	80.38%
CYP1A2 inhibition	+	0.6074	60.74%
CYP2C8 inhibition	-	0.5727	57.27%
CYP inhibitory promiscuity	-	0.6907	69.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.7328	73.28%
Skin irritation	-	0.7099	70.99%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7706	77.06%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7561	75.61%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6609	66.09%
Acute Oral Toxicity (c)	III	0.4085	40.85%
Estrogen receptor binding	+	0.9278	92.78%
Androgen receptor binding	+	0.6982	69.82%
Thyroid receptor binding	+	0.5703	57.03%
Glucocorticoid receptor binding	+	0.8446	84.46%
Aromatase binding	+	0.7087	70.87%
PPAR gamma	+	0.7906	79.06%
Honey bee toxicity	-	0.9021	90.21%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	99.71%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	97.28%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.98%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.52%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.20%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.01%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.81%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.15%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.27%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.30%	91.49%
CHEMBL4208	P20618	Proteasome component C5	80.57%	90.00%

Plants that contains it

• Garcinia parvifolia

Cross-Links

• PubChem: 16085279
• LOTUS: LTS0165298
• wikiData: Q105205082