11-Hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),6,10,14-pentaene-13,17-dione

Details

• Internal ID: 8bcc2b3a-0463-4c91-939d-eb37214103e8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 11-hydroxy-7-(2-hydroxypropan-2-yl)-16-methoxy-20,20-dimethyl-18-(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),6,10,14-pentaene-13,17-dione
• InChI: InChI=1S/C29H32O8/c1-14(2)8-9-28-24(32)27(34-7)12-16-22(31)21-17(30)11-18-15(10-20(35-18)25(3,4)33)23(21)36-29(16,28)19(13-27)26(5,6)37-28/h8,10-12,19,30,33H,9,13H2,1-7H3
• InChI Key: CDUISSFLKYDRMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₈
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.20971797 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.6524	65.24%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7882	78.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8381	83.81%
OATP1B3 inhibitior	+	0.8648	86.48%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9431	94.31%
P-glycoprotein inhibitior	+	0.7203	72.03%
P-glycoprotein substrate	+	0.6036	60.36%
CYP3A4 substrate	+	0.7111	71.11%
CYP2C9 substrate	+	0.5975	59.75%
CYP2D6 substrate	-	0.8398	83.98%
CYP3A4 inhibition	-	0.7238	72.38%
CYP2C9 inhibition	-	0.5529	55.29%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8294	82.94%
CYP1A2 inhibition	-	0.6182	61.82%
CYP2C8 inhibition	+	0.6607	66.07%
CYP inhibitory promiscuity	+	0.5306	53.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5024	50.24%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8282	82.82%
Skin irritation	-	0.7409	74.09%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5960	59.60%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.6156	61.56%
skin sensitisation	-	0.7580	75.80%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5896	58.96%
Acute Oral Toxicity (c)	III	0.3628	36.28%
Estrogen receptor binding	+	0.8355	83.55%
Androgen receptor binding	+	0.7999	79.99%
Thyroid receptor binding	+	0.6702	67.02%
Glucocorticoid receptor binding	+	0.8079	80.79%
Aromatase binding	+	0.7881	78.81%
PPAR gamma	+	0.8102	81.02%
Honey bee toxicity	-	0.6773	67.73%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	99.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.78%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.65%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.34%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.61%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.53%	94.73%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.94%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	88.89%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.64%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.28%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.87%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.74%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.40%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.13%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.44%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.55%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.52%	97.09%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.42%	96.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.18%	91.07%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.97%	86.92%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.07%	95.69%

Plants that contains it

• Garcinia cantleyana

Cross-Links

• PubChem: 74218422
• LOTUS: LTS0253854
• wikiData: Q104955219