Epoxyroussoeone

Details

• Internal ID: 776515ba-cd1f-4c44-a9ec-11e6171f311b
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (1S,2R,9S,10S)-2,4,9-trihydroxy-6-methoxy-12-methyl-11,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6,12-tetraen-14-one
• InChI: InChI=1S/C15H14O7/c1-6-3-10(17)14-13(19)11-8(4-7(20-2)5-9(11)16)12(18)15(14,21-6)22-14/h3-5,12-13,16,18-19H,1-2H3/t12-,13+,14+,15-/m0/s1
• InChI Key: MQQQPSKYLUIILH-YJNKXOJESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₇
• Molecular Weight: 306.27 g/mol
• Exact Mass: 306.07395278 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9490	94.90%
Caco-2	-	0.6023	60.23%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5378	53.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8996	89.96%
OATP1B3 inhibitior	+	0.9208	92.08%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8390	83.90%
P-glycoprotein inhibitior	-	0.7954	79.54%
P-glycoprotein substrate	-	0.8515	85.15%
CYP3A4 substrate	+	0.6437	64.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8438	84.38%
CYP3A4 inhibition	-	0.6070	60.70%
CYP2C9 inhibition	-	0.8727	87.27%
CYP2C19 inhibition	-	0.5237	52.37%
CYP2D6 inhibition	-	0.7907	79.07%
CYP1A2 inhibition	-	0.8639	86.39%
CYP2C8 inhibition	+	0.4459	44.59%
CYP inhibitory promiscuity	-	0.5101	51.01%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Non-required	0.4678	46.78%
Eye corrosion	-	0.9778	97.78%
Eye irritation	-	0.7347	73.47%
Skin irritation	-	0.6661	66.61%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7341	73.41%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5291	52.91%
skin sensitisation	-	0.7243	72.43%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6512	65.12%
Acute Oral Toxicity (c)	III	0.4430	44.30%
Estrogen receptor binding	+	0.7779	77.79%
Androgen receptor binding	+	0.7779	77.79%
Thyroid receptor binding	+	0.7008	70.08%
Glucocorticoid receptor binding	+	0.7672	76.72%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.7797	77.97%
Honey bee toxicity	-	0.8200	82.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8835	88.35%

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	98.23%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.15%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.22%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.58%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.22%	91.07%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.34%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.06%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.98%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.62%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.75%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.68%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.67%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.14%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	80.28%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101883986
• LOTUS: LTS0100981
• wikiData: Q105170201