Simplicildone H

Details

• Internal ID: c23439bf-a210-4ed7-9c77-8dde4bc835b1
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 10-[(3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)methoxymethyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
• InChI: InChI=1S/C34H30O11/c1-13-7-23(37)19(31-25(13)33(39)44-29-17(5)21(35)9-15(3)27(29)42-31)11-41-12-20-24(38)8-14(2)26-32(20)43-28-16(4)10-22(36)18(6)30(28)45-34(26)40/h7-10,35-38H,11-12H2,1-6H3
• InChI Key: CTCUQIRJRPJRDU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₀O₁₁
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.17881177 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.73
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9265	92.65%
Caco-2	-	0.7602	76.02%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7167	71.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7641	76.41%
OATP1B3 inhibitior	-	0.2549	25.49%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9662	96.62%
P-glycoprotein inhibitior	+	0.8328	83.28%
P-glycoprotein substrate	-	0.9450	94.50%
CYP3A4 substrate	-	0.5063	50.63%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.9066	90.66%
CYP2C9 inhibition	-	0.5927	59.27%
CYP2C19 inhibition	-	0.6991	69.91%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.8070	80.70%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8403	84.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.6362	63.62%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8321	83.21%
Skin irritation	-	0.8432	84.32%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	+	0.6182	61.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.9461	94.61%
Micronuclear	+	0.6474	64.74%
Hepatotoxicity	-	0.5624	56.24%
skin sensitisation	-	0.8227	82.27%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4595	45.95%
Acute Oral Toxicity (c)	III	0.5082	50.82%
Estrogen receptor binding	+	0.8433	84.33%
Androgen receptor binding	+	0.7109	71.09%
Thyroid receptor binding	+	0.6105	61.05%
Glucocorticoid receptor binding	+	0.7942	79.42%
Aromatase binding	+	0.7169	71.69%
PPAR gamma	+	0.6888	68.88%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9730	97.30%

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	97.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.18%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.26%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.90%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.61%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.19%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.65%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.61%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.58%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.39%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.57%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.17%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590886
• LOTUS: LTS0057470
• wikiData: Q104969720