1-[5,7-Dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one

Details

• Internal ID: 6fe9baa2-3d3a-4aae-93d1-e212079f3776
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Butyrophenones
• IUPAC Name: 1-[5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one
• InChI: InChI=1S/C26H38O4/c1-8-18(6)24(29)23-22(28)15-21(27)20-14-19(12-11-17(4)5)26(7,30-25(20)23)13-9-10-16(2)3/h10-11,15,18-19,27-28H,8-9,12-14H2,1-7H3
• InChI Key: ZEMVIIAMVGMIJD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₄
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.27700969 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.7151	71.51%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7235	72.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7890	78.90%
OATP1B3 inhibitior	+	0.9047	90.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8600	86.00%
P-glycoprotein inhibitior	+	0.6451	64.51%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5937	59.37%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	+	0.5393	53.93%
CYP2C9 inhibition	-	0.6864	68.64%
CYP2C19 inhibition	-	0.5552	55.52%
CYP2D6 inhibition	-	0.8750	87.50%
CYP1A2 inhibition	+	0.6579	65.79%
CYP2C8 inhibition	-	0.6273	62.73%
CYP inhibitory promiscuity	+	0.5870	58.70%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7425	74.25%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8076	80.76%
Skin irritation	-	0.7085	70.85%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.6154	61.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7137	71.37%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7089	70.89%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6265	62.65%
Acute Oral Toxicity (c)	III	0.5459	54.59%
Estrogen receptor binding	+	0.7303	73.03%
Androgen receptor binding	+	0.5782	57.82%
Thyroid receptor binding	+	0.6649	66.49%
Glucocorticoid receptor binding	+	0.8691	86.91%
Aromatase binding	+	0.6989	69.89%
PPAR gamma	+	0.7164	71.64%
Honey bee toxicity	-	0.8250	82.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	99.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL236	P41143	Delta opioid receptor	92.31%	99.35%
CHEMBL3401	O75469	Pregnane X receptor	92.06%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.51%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.16%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.99%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	84.67%	90.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.81%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.45%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.15%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192840
• LOTUS: LTS0146979
• wikiData: Q105373428