11-Hydroxy-5-(hydroxymethyl)-2-(3-hydroxypent-4-en-2-yl)naphtho[2,3-h]chromene-4,7,12-trione

Details

• Internal ID: 1b7b7cb3-8688-4541-b78e-7b9e33181cbb
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 11-hydroxy-5-(hydroxymethyl)-2-(3-hydroxypent-4-en-2-yl)naphtho[2,3-h]chromene-4,7,12-trione
• InChI: InChI=1S/C23H18O7/c1-3-14(25)10(2)17-8-16(27)18-11(9-24)7-13-20(23(18)30-17)22(29)19-12(21(13)28)5-4-6-15(19)26/h3-8,10,14,24-26H,1,9H2,2H3
• InChI Key: KDCJPIPOEFOPGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₁₈O₇
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.10525291 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9749	97.49%
Caco-2	-	0.6922	69.22%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7592	75.92%
OATP2B1 inhibitior	-	0.5617	56.17%
OATP1B1 inhibitior	+	0.8612	86.12%
OATP1B3 inhibitior	+	0.9688	96.88%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6030	60.30%
P-glycoprotein inhibitior	-	0.6063	60.63%
P-glycoprotein substrate	-	0.6493	64.93%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8490	84.90%
CYP3A4 inhibition	+	0.6993	69.93%
CYP2C9 inhibition	+	0.7415	74.15%
CYP2C19 inhibition	+	0.6657	66.57%
CYP2D6 inhibition	-	0.8603	86.03%
CYP1A2 inhibition	+	0.7127	71.27%
CYP2C8 inhibition	-	0.6723	67.23%
CYP inhibitory promiscuity	+	0.6324	63.24%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.7115	71.15%
Eye corrosion	-	0.9798	97.98%
Eye irritation	-	0.8495	84.95%
Skin irritation	-	0.7109	71.09%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6941	69.41%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7764	77.64%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.4793	47.93%
Acute Oral Toxicity (c)	II	0.5066	50.66%
Estrogen receptor binding	+	0.6363	63.63%
Androgen receptor binding	+	0.7716	77.16%
Thyroid receptor binding	-	0.5845	58.45%
Glucocorticoid receptor binding	+	0.7530	75.30%
Aromatase binding	+	0.6638	66.38%
PPAR gamma	+	0.7335	73.35%
Honey bee toxicity	-	0.8277	82.77%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9629	96.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.63%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.61%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	96.61%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	96.60%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.21%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	89.38%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.23%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.68%	90.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.28%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.48%	93.99%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.09%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162966880
• LOTUS: LTS0145349
• wikiData: Q104170173