8-[7-hydroxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol

Details

• Internal ID: 8d4cb047-282d-453f-a7dd-113dadb7b015
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
• IUPAC Name: 8-[7-hydroxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
• InChI: InChI=1S/C25H28O4/c1-15(2)5-6-16-11-17-12-18(14-28-23(17)13-22(16)27)19-7-8-21(26)20-9-10-25(3,4)29-24(19)20/h5,7-11,13,18,26-27H,6,12,14H2,1-4H3
• InChI Key: AFQCFVZKNRARLS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₄
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.19875937 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.6396	63.96%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8482	84.82%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9690	96.90%
P-glycoprotein inhibitior	+	0.8708	87.08%
P-glycoprotein substrate	+	0.7122	71.22%
CYP3A4 substrate	+	0.6161	61.61%
CYP2C9 substrate	+	0.5918	59.18%
CYP2D6 substrate	+	0.3827	38.27%
CYP3A4 inhibition	-	0.8894	88.94%
CYP2C9 inhibition	+	0.7929	79.29%
CYP2C19 inhibition	+	0.8875	88.75%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	+	0.5127	51.27%
CYP2C8 inhibition	+	0.5209	52.09%
CYP inhibitory promiscuity	+	0.7997	79.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.7356	73.56%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7628	76.28%
Skin irritation	-	0.8103	81.03%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7490	74.90%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7765	77.65%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6278	62.78%
Acute Oral Toxicity (c)	III	0.6066	60.66%
Estrogen receptor binding	+	0.9166	91.66%
Androgen receptor binding	+	0.6722	67.22%
Thyroid receptor binding	+	0.7654	76.54%
Glucocorticoid receptor binding	+	0.8447	84.47%
Aromatase binding	+	0.6800	68.00%
PPAR gamma	+	0.8190	81.90%
Honey bee toxicity	-	0.8122	81.22%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
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	99.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.04%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.19%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.21%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.81%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	90.38%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.35%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.52%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	89.42%	91.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.26%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	88.45%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.98%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.62%	93.40%
CHEMBL236	P41143	Delta opioid receptor	86.07%	99.35%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.73%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.34%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.99%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.19%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.96%	99.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.39%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	81.73%	94.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.36%	96.12%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.70%	93.10%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.68%	95.71%

Plants that contains it

• Glycyrrhiza inflata

Cross-Links

• PubChem: 163049565
• LOTUS: LTS0230492
• wikiData: Q104911406