3-[2-hydroxy-4-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-chromen-7-ol

Details

• Internal ID: c1d6b3ea-d5a9-4f25-b993-0517bf9166f2
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols
• IUPAC Name: 3-[2-hydroxy-4-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-chromen-7-ol
• InChI: InChI=1S/C25H30O4/c1-6-25(4,5)21-13-20(22(27)14-24(21)28-10-9-16(2)3)18-11-17-7-8-19(26)12-23(17)29-15-18/h6-9,12-14,18,26-27H,1,10-11,15H2,2-5H3
• InChI Key: CQIPZJOPCSXCNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₄
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.21440943 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.63
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9700	97.00%
Caco-2	+	0.5817	58.17%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7935	79.35%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9447	94.47%
P-glycoprotein inhibitior	+	0.8061	80.61%
P-glycoprotein substrate	+	0.6049	60.49%
CYP3A4 substrate	+	0.6496	64.96%
CYP2C9 substrate	+	0.5742	57.42%
CYP2D6 substrate	+	0.4540	45.40%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	+	0.7480	74.80%
CYP2C19 inhibition	+	0.9129	91.29%
CYP2D6 inhibition	-	0.8218	82.18%
CYP1A2 inhibition	+	0.7420	74.20%
CYP2C8 inhibition	+	0.6959	69.59%
CYP inhibitory promiscuity	+	0.8874	88.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.7252	72.52%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.7893	78.93%
Skin irritation	-	0.8086	80.86%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8863	88.63%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7658	76.58%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6901	69.01%
Acute Oral Toxicity (c)	III	0.6241	62.41%
Estrogen receptor binding	+	0.8067	80.67%
Androgen receptor binding	+	0.6550	65.50%
Thyroid receptor binding	+	0.7582	75.82%
Glucocorticoid receptor binding	+	0.7938	79.38%
Aromatase binding	+	0.6753	67.53%
PPAR gamma	+	0.7037	70.37%
Honey bee toxicity	-	0.7622	76.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.71%	91.11%
CHEMBL240	Q12809	HERG	96.44%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.33%	99.17%
CHEMBL236	P41143	Delta opioid receptor	95.13%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.72%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.21%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	90.97%	95.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.30%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	90.18%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.43%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.05%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.82%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.05%	95.78%
CHEMBL4208	P20618	Proteasome component C5	86.05%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.80%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL3891	P07384	Calpain 1	83.51%	93.04%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.44%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.91%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.82%	94.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.77%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.58%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.31%	93.40%
CHEMBL233	P35372	Mu opioid receptor	80.22%	97.93%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.19%	83.57%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.00%	89.50%

Plants that contains it

• Maackia tenuifolia

Cross-Links

• PubChem: 85242762
• LOTUS: LTS0122065
• wikiData: Q104968024