5-Hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one

Details

• Internal ID: 9f972905-6684-4a3d-9d1a-c25568c860bb
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
• InChI: InChI=1S/C30H30O6/c1-16(2)7-8-20-27-19(12-14-30(5,6)36-27)25(32)23-26(33)21(15-34-28(20)23)17-9-10-22-18(24(17)31)11-13-29(3,4)35-22/h7,9-15,31-32H,8H2,1-6H3
• InChI Key: LCEMTZQRUYHCMC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₀O₆
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.20423867 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.75
• H-Bond Acceptor: 6
• 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	+	0.9940	99.40%
Caco-2	-	0.6791	67.91%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8357	83.57%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9222	92.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9811	98.11%
P-glycoprotein inhibitior	+	0.8231	82.31%
P-glycoprotein substrate	-	0.5521	55.21%
CYP3A4 substrate	+	0.6369	63.69%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.8059	80.59%
CYP2C9 inhibition	+	0.9229	92.29%
CYP2C19 inhibition	+	0.9178	91.78%
CYP2D6 inhibition	-	0.8898	88.98%
CYP1A2 inhibition	-	0.6166	61.66%
CYP2C8 inhibition	+	0.4929	49.29%
CYP inhibitory promiscuity	+	0.8853	88.53%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.6082	60.82%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.5978	59.78%
Skin irritation	-	0.7200	72.00%
Skin corrosion	-	0.9454	94.54%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7201	72.01%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	-	0.7295	72.95%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5107	51.07%
Acute Oral Toxicity (c)	III	0.7360	73.60%
Estrogen receptor binding	+	0.9207	92.07%
Androgen receptor binding	+	0.7292	72.92%
Thyroid receptor binding	+	0.7307	73.07%
Glucocorticoid receptor binding	+	0.8741	87.41%
Aromatase binding	+	0.6872	68.72%
PPAR gamma	+	0.8366	83.66%
Honey bee toxicity	-	0.7960	79.60%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9939	99.39%

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	99.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.70%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.53%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.51%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.05%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	89.90%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.34%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.06%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.48%	90.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.07%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.04%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.26%	96.67%

Plants that contains it

• Euchresta tubulosa

Cross-Links

• PubChem: 163094428
• LOTUS: LTS0140999
• wikiData: Q105149789