2,7,12,13,18-Pentahydroxy-15-methyl-19-oxapentacyclo[13.3.1.01,10.03,8.013,18]nonadeca-3(8),4,6-triene-9,17-dione

Details

• Internal ID: ed9416f0-08e3-4b19-8ac2-a90f5389bccc
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 2,7,12,13,18-pentahydroxy-15-methyl-19-oxapentacyclo[13.3.1.01,10.03,8.013,18]nonadeca-3(8),4,6-triene-9,17-dione
• InChI: InChI=1S/C19H20O8/c1-16-6-12(22)19(26)17(25,7-16)11(21)5-9-14(23)13-8(3-2-4-10(13)20)15(24)18(9,19)27-16/h2-4,9,11,15,20-21,24-26H,5-7H2,1H3
• InChI Key: ZRDYZLHKYKULIT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₈
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.11581759 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -0.64
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8697	86.97%
Caco-2	-	0.8199	81.99%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6213	62.13%
OATP2B1 inhibitior	-	0.7214	72.14%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9766	97.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8753	87.53%
P-glycoprotein inhibitior	-	0.8956	89.56%
P-glycoprotein substrate	-	0.6437	64.37%
CYP3A4 substrate	+	0.6606	66.06%
CYP2C9 substrate	+	0.6014	60.14%
CYP2D6 substrate	-	0.8366	83.66%
CYP3A4 inhibition	-	0.7519	75.19%
CYP2C9 inhibition	-	0.9307	93.07%
CYP2C19 inhibition	-	0.8624	86.24%
CYP2D6 inhibition	-	0.8886	88.86%
CYP1A2 inhibition	-	0.5686	56.86%
CYP2C8 inhibition	-	0.6592	65.92%
CYP inhibitory promiscuity	-	0.9785	97.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5955	59.55%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9118	91.18%
Skin irritation	-	0.6436	64.36%
Skin corrosion	-	0.8740	87.40%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7255	72.55%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.5834	58.34%
skin sensitisation	-	0.8218	82.18%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.8031	80.31%
Acute Oral Toxicity (c)	III	0.4675	46.75%
Estrogen receptor binding	+	0.7161	71.61%
Androgen receptor binding	+	0.7709	77.09%
Thyroid receptor binding	-	0.5185	51.85%
Glucocorticoid receptor binding	+	0.7247	72.47%
Aromatase binding	+	0.7092	70.92%
PPAR gamma	-	0.5073	50.73%
Honey bee toxicity	-	0.8930	89.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9467	94.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.17%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.16%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.18%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.16%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.67%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.58%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.42%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.45%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.03%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162814839
• LOTUS: LTS0021042
• wikiData: Q104202713