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

Details

• Internal ID: 04a16d30-a236-4bd7-9f73-1ecb1d098db3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 11-hydroxy-20-(hydroxymethyl)-16-methoxy-6,6,7,20-tetramethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione
• InChI: InChI=1S/C34H42O8/c1-17(2)10-11-20-25(36)23-26(37)21-14-32(39-9)15-22-31(8,16-35)42-33(29(32)38,13-12-18(3)4)34(21,22)41-28(23)24-27(20)40-19(5)30(24,6)7/h10,12,14,19,22,35-36H,11,13,15-16H2,1-9H3
• InChI Key: YFQMAEOODPWKHX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₈
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.28796829 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	-	0.6795	67.95%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8064	80.64%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.7660	76.60%
OATP1B3 inhibitior	+	0.8599	85.99%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7679	76.79%
BSEP inhibitior	+	0.9874	98.74%
P-glycoprotein inhibitior	+	0.7969	79.69%
P-glycoprotein substrate	+	0.6403	64.03%
CYP3A4 substrate	+	0.6943	69.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8325	83.25%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.6539	65.39%
CYP2C19 inhibition	-	0.6677	66.77%
CYP2D6 inhibition	-	0.9029	90.29%
CYP1A2 inhibition	-	0.6160	61.60%
CYP2C8 inhibition	+	0.6024	60.24%
CYP inhibitory promiscuity	-	0.6565	65.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5819	58.19%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8662	86.62%
Skin irritation	-	0.7288	72.88%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	+	0.5972	59.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.6804	68.04%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.6021	60.21%
skin sensitisation	-	0.8426	84.26%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	I	0.4189	41.89%
Estrogen receptor binding	+	0.7647	76.47%
Androgen receptor binding	+	0.7754	77.54%
Thyroid receptor binding	+	0.6392	63.92%
Glucocorticoid receptor binding	+	0.8098	80.98%
Aromatase binding	+	0.8172	81.72%
PPAR gamma	+	0.7217	72.17%
Honey bee toxicity	-	0.6688	66.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9929	99.29%

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	98.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.73%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	96.22%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.20%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.60%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.60%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.60%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.34%	82.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.46%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.65%	94.80%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.96%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.45%	97.14%
CHEMBL240	Q12809	HERG	81.97%	89.76%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.91%	85.30%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.72%	96.90%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.21%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	80.74%	91.19%

Plants that contains it

• Garcinia scortechinii

Cross-Links

• PubChem: 72774060
• LOTUS: LTS0011847
• wikiData: Q105347742