Glabratephrinol

Details

• Internal ID: 2f70163d-5c08-406d-bf9e-1b8f497db96e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: (4'R,9R)-4'-hydroxy-5',5'-dimethyl-2-phenylspiro[8H-furo[2,3-h]chromene-9,3'-oxolane]-2',4-dione
• InChI: InChI=1S/C22H18O6/c1-21(2)19(24)22(20(25)28-21)11-26-15-9-8-13-14(23)10-16(27-18(13)17(15)22)12-6-4-3-5-7-12/h3-10,19,24H,11H2,1-2H3/t19-,22-/m0/s1
• InChI Key: GSGHBAQDHGCTPP-UGKGYDQZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₆
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• LMPK12110013

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	-	0.6048	60.48%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8586	85.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9405	94.05%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8998	89.98%
P-glycoprotein inhibitior	+	0.7578	75.78%
P-glycoprotein substrate	-	0.5425	54.25%
CYP3A4 substrate	+	0.6204	62.04%
CYP2C9 substrate	-	0.6437	64.37%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	-	0.5620	56.20%
CYP2C9 inhibition	+	0.8144	81.44%
CYP2C19 inhibition	-	0.5172	51.72%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.7089	70.89%
CYP2C8 inhibition	+	0.6455	64.55%
CYP inhibitory promiscuity	-	0.7531	75.31%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5454	54.54%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8817	88.17%
Skin irritation	-	0.7737	77.37%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7283	72.83%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5448	54.48%
skin sensitisation	-	0.8179	81.79%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6208	62.08%
Acute Oral Toxicity (c)	III	0.5044	50.44%
Estrogen receptor binding	+	0.9238	92.38%
Androgen receptor binding	+	0.8729	87.29%
Thyroid receptor binding	+	0.5924	59.24%
Glucocorticoid receptor binding	+	0.7926	79.26%
Aromatase binding	+	0.6334	63.34%
PPAR gamma	+	0.7869	78.69%
Honey bee toxicity	-	0.8678	86.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9820	98.20%

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%
CHEMBL2581	P07339	Cathepsin D	98.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.17%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.82%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.68%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.42%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.25%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.25%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.35%	97.14%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	82.31%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.43%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44257568
• LOTUS: LTS0045806
• wikiData: Q76546314