3-(2,2-Dimethyl-3,4-dihydrochromen-6-yl)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one

Details

• Internal ID: b18b0297-a308-429b-a10e-49819c5d514a
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one
• SMILES (Canonical): CC1(CCC2=CC(=C(C=C2O1)O)C(=O)C=CC3=CC4=C(C=C3)OC(CC4)(C)C)C
• SMILES (Isomeric): CC1(CCC2=CC(=C(C=C2O1)O)C(=O)C=CC3=CC4=C(C=C3)OC(CC4)(C)C)C
• InChI: InChI=1S/C25H28O4/c1-24(2)11-9-17-13-16(6-8-22(17)28-24)5-7-20(26)19-14-18-10-12-25(3,4)29-23(18)15-21(19)27/h5-8,13-15,27H,9-12H2,1-4H3
• InChI Key: BQMZTQFILQAXNK-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): 55.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.50
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.6611	66.11%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7545	75.45%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.9811	98.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9531	95.31%
P-glycoprotein inhibitior	+	0.7878	78.78%
P-glycoprotein substrate	-	0.8714	87.14%
CYP3A4 substrate	+	0.5278	52.78%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8304	83.04%
CYP3A4 inhibition	-	0.5765	57.65%
CYP2C9 inhibition	-	0.8416	84.16%
CYP2C19 inhibition	-	0.8077	80.77%
CYP2D6 inhibition	-	0.8290	82.90%
CYP1A2 inhibition	+	0.6621	66.21%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8352	83.52%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.7144	71.44%
Skin irritation	-	0.6704	67.04%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7442	74.42%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.5834	58.34%
skin sensitisation	-	0.7277	72.77%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7048	70.48%
Acute Oral Toxicity (c)	III	0.7122	71.22%
Estrogen receptor binding	+	0.8917	89.17%
Androgen receptor binding	+	0.8486	84.86%
Thyroid receptor binding	+	0.6902	69.02%
Glucocorticoid receptor binding	+	0.7412	74.12%
Aromatase binding	+	0.7711	77.11%
PPAR gamma	+	0.8492	84.92%
Honey bee toxicity	-	0.8517	85.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9785	97.85%

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	99.20%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.86%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.17%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.95%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.00%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.10%	95.50%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.69%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	82.50%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.72%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.09%	89.50%

Plants that contains it

• Dorstenia kameruniana

Cross-Links

• PubChem: 73193657
• LOTUS: LTS0014364
• wikiData: Q104944452