2-[3,5-Dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-7-(2-methylbut-3-en-2-yl)-1-benzofuran-4,6-diol

Details

• Internal ID: 26ca1db6-7d9d-4f4a-99ab-9a4264709d58
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-[3,5-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-7-(2-methylbut-3-en-2-yl)-1-benzofuran-4,6-diol
• InChI: InChI=1S/C29H34O5/c1-8-29(6,7)27-24(33)15-23(32)20-13-25(34-28(20)27)26-18(11-9-16(2)3)21(30)14-22(31)19(26)12-10-17(4)5/h8-10,13-15,30-33H,1,11-12H2,2-7H3
• InChI Key: GIMUMWVQIVXCBJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₅
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.24062418 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 7.40
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	-	0.6404	64.04%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	+	0.5829	58.29%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	+	0.8739	87.39%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8134	81.34%
P-glycoprotein inhibitior	+	0.6006	60.06%
P-glycoprotein substrate	-	0.6898	68.98%
CYP3A4 substrate	+	0.5529	55.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6564	65.64%
CYP3A4 inhibition	-	0.8194	81.94%
CYP2C9 inhibition	+	0.8047	80.47%
CYP2C19 inhibition	+	0.8097	80.97%
CYP2D6 inhibition	-	0.8484	84.84%
CYP1A2 inhibition	+	0.6770	67.70%
CYP2C8 inhibition	+	0.5109	51.09%
CYP inhibitory promiscuity	+	0.9478	94.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6066	60.66%
Eye corrosion	-	0.9880	98.80%
Eye irritation	+	0.5612	56.12%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.8881	88.81%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8257	82.57%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.7094	70.94%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7845	78.45%
Acute Oral Toxicity (c)	III	0.5301	53.01%
Estrogen receptor binding	+	0.8489	84.89%
Androgen receptor binding	+	0.7089	70.89%
Thyroid receptor binding	+	0.7348	73.48%
Glucocorticoid receptor binding	+	0.7869	78.69%
Aromatase binding	+	0.6449	64.49%
PPAR gamma	+	0.8015	80.15%
Honey bee toxicity	-	0.7862	78.62%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
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	98.40%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.67%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.89%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.82%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%

Plants that contains it

• Artocarpus petelotii

Cross-Links

• PubChem: 102074558
• LOTUS: LTS0271766
• wikiData: Q105009098