(17R)-5,13,17-trihydroxy-4,7,12-trimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

Details

• Internal ID: 2ba1ce22-1805-4786-8402-ef3b0d5e6001
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: (17R)-5,13,17-trihydroxy-4,7,12-trimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
• InChI: InChI=1S/C18H14O8/c1-5-4-8(19)6(2)13-9(5)16(21)25-14-7(3)12(20)10-11(15(14)24-13)18(23)26-17(10)22/h4,18-20,23H,1-3H3/t18-/m1/s1
• InChI Key: CSGRLGAFZYJPSG-GOSISDBHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₈
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.06886740 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9654	96.54%
Caco-2	+	0.5775	57.75%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7594	75.94%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	-	0.4640	46.40%
OATP1B3 inhibitior	-	0.6166	61.66%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8917	89.17%
P-glycoprotein inhibitior	-	0.7899	78.99%
P-glycoprotein substrate	-	0.8975	89.75%
CYP3A4 substrate	-	0.5064	50.64%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.8661	86.61%
CYP3A4 inhibition	-	0.8678	86.78%
CYP2C9 inhibition	-	0.5825	58.25%
CYP2C19 inhibition	-	0.7400	74.00%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.5801	58.01%
CYP2C8 inhibition	-	0.6080	60.80%
CYP inhibitory promiscuity	-	0.7556	75.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9643	96.43%
Carcinogenicity (trinary)	Non-required	0.3902	39.02%
Eye corrosion	-	0.9901	99.01%
Eye irritation	+	0.5378	53.78%
Skin irritation	-	0.6626	66.26%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5286	52.86%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5633	56.33%
skin sensitisation	-	0.8152	81.52%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8172	81.72%
Acute Oral Toxicity (c)	II	0.4690	46.90%
Estrogen receptor binding	+	0.7879	78.79%
Androgen receptor binding	+	0.5992	59.92%
Thyroid receptor binding	-	0.5877	58.77%
Glucocorticoid receptor binding	+	0.6155	61.55%
Aromatase binding	-	0.5197	51.97%
PPAR gamma	+	0.5573	55.73%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9871	98.71%

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	98.06%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.66%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.24%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.31%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.93%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.33%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.00%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.97%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.10%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163048846
• LOTUS: LTS0233202
• wikiData: Q104969254