1-[3-Hydroperoxy-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]ethanone

Details

• Internal ID: 6aa5cdc6-168b-4279-b499-e3d59576e14f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 1-[3-hydroperoxy-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]ethanone
• InChI: InChI=1S/C23H32O6/c1-13(2)8-7-11-23(6)18(29-27)12-17-20(25)16(10-9-14(3)4)21(26)19(15(5)24)22(17)28-23/h8-9,18,25-27H,7,10-12H2,1-6H3
• InChI Key: SPYURBRWMRJZNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₆
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.21988874 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.11
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9672	96.72%
Caco-2	+	0.5774	57.74%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7106	71.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7724	77.24%
OATP1B3 inhibitior	+	0.8383	83.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6814	68.14%
BSEP inhibitior	+	0.7903	79.03%
P-glycoprotein inhibitior	-	0.5080	50.80%
P-glycoprotein substrate	-	0.7032	70.32%
CYP3A4 substrate	+	0.6401	64.01%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7987	79.87%
CYP3A4 inhibition	-	0.6905	69.05%
CYP2C9 inhibition	-	0.5945	59.45%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8287	82.87%
CYP1A2 inhibition	+	0.6850	68.50%
CYP2C8 inhibition	+	0.4645	46.45%
CYP inhibitory promiscuity	+	0.5570	55.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7132	71.32%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.5357	53.57%
Skin irritation	-	0.6856	68.56%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3784	37.84%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8017	80.17%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6103	61.03%
Acute Oral Toxicity (c)	III	0.4930	49.30%
Estrogen receptor binding	+	0.9035	90.35%
Androgen receptor binding	+	0.5244	52.44%
Thyroid receptor binding	+	0.6128	61.28%
Glucocorticoid receptor binding	+	0.8436	84.36%
Aromatase binding	+	0.6763	67.63%
PPAR gamma	+	0.8428	84.28%
Honey bee toxicity	-	0.7272	72.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9949	99.49%

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	99.38%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.74%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.40%	98.95%
CHEMBL233	P35372	Mu opioid receptor	84.87%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.78%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	82.30%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.59%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.69%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.10%	89.34%

Plants that contains it

• Harrisonia perforata

Cross-Links

• PubChem: 74433735
• LOTUS: LTS0165296
• wikiData: Q105257689