4,5,10-Trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylic acid

Details

• Internal ID: b4ae7580-7de6-474b-a015-b0a3ece65373
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes > Benzoxanthenes
• IUPAC Name: 4,5,10-trihydroxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-15,16-dicarboxylic acid
• InChI: InChI=1S/C18H10O8/c19-9-2-1-6-3-8(17(22)23)15(18(24)25)14-7-4-10(20)11(21)5-12(7)26-16(9)13(6)14/h1-5,19-21H,(H,22,23)(H,24,25)
• InChI Key: QOTFGJCGDWMTEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₀O₈
• Molecular Weight: 354.30 g/mol
• Exact Mass: 354.03756727 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8427	84.27%
Caco-2	-	0.9389	93.89%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7016	70.16%
OATP2B1 inhibitior	-	0.5331	53.31%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.9853	98.53%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7406	74.06%
P-glycoprotein inhibitior	-	0.9144	91.44%
P-glycoprotein substrate	-	0.8989	89.89%
CYP3A4 substrate	-	0.6172	61.72%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.9304	93.04%
CYP2C9 inhibition	-	0.6235	62.35%
CYP2C19 inhibition	-	0.9068	90.68%
CYP2D6 inhibition	-	0.9614	96.14%
CYP1A2 inhibition	-	0.5522	55.22%
CYP2C8 inhibition	+	0.5538	55.38%
CYP inhibitory promiscuity	-	0.9478	94.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.9885	98.85%
Eye irritation	+	0.8769	87.69%
Skin irritation	+	0.5823	58.23%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	+	0.5730	57.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.8647	86.47%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.8086	80.86%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6378	63.78%
Acute Oral Toxicity (c)	II	0.6040	60.40%
Estrogen receptor binding	+	0.6395	63.95%
Androgen receptor binding	+	0.8627	86.27%
Thyroid receptor binding	-	0.5972	59.72%
Glucocorticoid receptor binding	+	0.8405	84.05%
Aromatase binding	-	0.5662	56.62%
PPAR gamma	+	0.8788	87.88%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9631	96.31%

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	98.31%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.94%	94.42%
CHEMBL3194	P02766	Transthyretin	92.26%	90.71%
CHEMBL1811	P34995	Prostanoid EP1 receptor	91.48%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.31%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.66%	99.15%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.26%	87.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.06%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.86%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.44%	98.75%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.81%	81.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.78%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.91%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44207410
• NPASS: NPC93723