Gnetucleistol F

Details

• Internal ID: 12f2111b-6fff-400b-ae4e-dfd731bd242c
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[(E)-2-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
• InChI: InChI=1S/C26H26O8/c1-31-21-10-16(11-22(32-2)24(21)30)25-20(13-27)19-8-15(9-23(33-3)26(19)34-25)5-4-14-6-17(28)12-18(29)7-14/h4-12,20,25,27-30H,13H2,1-3H3/b5-4+/t20-,25+/m1/s1
• InChI Key: XIVHUWNGPWFGLM-CSHKHBCYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₈
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.16276778 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.21
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• AKOS040734101

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9745	97.45%
Caco-2	-	0.6249	62.49%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5624	56.24%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8168	81.68%
OATP1B3 inhibitior	+	0.8588	85.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9253	92.53%
P-glycoprotein inhibitior	+	0.8690	86.90%
P-glycoprotein substrate	-	0.7241	72.41%
CYP3A4 substrate	+	0.5448	54.48%
CYP2C9 substrate	+	0.6095	60.95%
CYP2D6 substrate	-	0.6654	66.54%
CYP3A4 inhibition	+	0.6342	63.42%
CYP2C9 inhibition	+	0.7453	74.53%
CYP2C19 inhibition	+	0.6794	67.94%
CYP2D6 inhibition	-	0.7993	79.93%
CYP1A2 inhibition	+	0.6816	68.16%
CYP2C8 inhibition	+	0.7655	76.55%
CYP inhibitory promiscuity	+	0.9655	96.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5047	50.47%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8271	82.71%
Skin irritation	-	0.8057	80.57%
Skin corrosion	-	0.9462	94.62%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6821	68.21%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5800	58.00%
skin sensitisation	-	0.7764	77.64%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5501	55.01%
Acute Oral Toxicity (c)	III	0.5632	56.32%
Estrogen receptor binding	+	0.8499	84.99%
Androgen receptor binding	+	0.6764	67.64%
Thyroid receptor binding	+	0.7666	76.66%
Glucocorticoid receptor binding	+	0.7323	73.23%
Aromatase binding	+	0.5645	56.45%
PPAR gamma	+	0.6982	69.82%
Honey bee toxicity	-	0.8553	85.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9339	93.39%

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	98.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.07%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.67%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.22%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.29%	99.17%
CHEMBL3194	P02766	Transthyretin	87.96%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.99%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.12%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	81.52%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.24%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16079987
• LOTUS: LTS0255492
• wikiData: Q105328764