3,5,10,12-Tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,5,8(16),10,12-hexaene-7,14-dione

Details

• Internal ID: 6bda9a99-6f0c-442e-b499-05ad332cffc6
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3,5,10,12-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),3,5,8(16),10,12-hexaene-7,14-dione
• InChI: InChI=1S/C14H6O8/c15-3-1-5(17)11-9-7(3)13(19)22-12-6(18)2-4(16)8(10(9)12)14(20)21-11/h1-2,15-16,19-20H
• InChI Key: RZRQAINJLWHLSC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₆O₈
• Molecular Weight: 302.19 g/mol
• Exact Mass: 302.00626715 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8081	80.81%
Caco-2	-	0.7492	74.92%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5885	58.85%
OATP2B1 inhibitior	-	0.6813	68.13%
OATP1B1 inhibitior	+	0.9498	94.98%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8632	86.32%
P-glycoprotein inhibitior	-	0.9103	91.03%
P-glycoprotein substrate	-	0.9748	97.48%
CYP3A4 substrate	-	0.7136	71.36%
CYP2C9 substrate	-	0.6265	62.65%
CYP2D6 substrate	-	0.8495	84.95%
CYP3A4 inhibition	-	0.5804	58.04%
CYP2C9 inhibition	-	0.7354	73.54%
CYP2C19 inhibition	-	0.8788	87.88%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8160	81.60%
CYP2C8 inhibition	-	0.9441	94.41%
CYP inhibitory promiscuity	-	0.8974	89.74%
UGT catelyzed	+	0.7362	73.62%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6394	63.94%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.8493	84.93%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	+	0.5636	56.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7294	72.94%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6658	66.58%
skin sensitisation	-	0.8668	86.68%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5802	58.02%
Acute Oral Toxicity (c)	III	0.4674	46.74%
Estrogen receptor binding	+	0.5897	58.97%
Androgen receptor binding	+	0.6877	68.77%
Thyroid receptor binding	-	0.6394	63.94%
Glucocorticoid receptor binding	+	0.7818	78.18%
Aromatase binding	+	0.5707	57.07%
PPAR gamma	+	0.7878	78.78%
Honey bee toxicity	-	0.9122	91.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8485	84.85%

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	97.35%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.06%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL3194	P02766	Transthyretin	85.37%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.45%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.30%	85.11%

Plants that contains it

• Platycarya strobilacea

Cross-Links

• PubChem: 136274461
• LOTUS: LTS0031123
• wikiData: Q105248569