Burttinol D

Details

• Internal ID: 0c35ed18-1bfa-44bc-8ddf-02388ed54be3
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-(4-hydroxy-2-methoxyphenyl)-5-(2-methylbut-3-en-2-yl)-1-benzofuran-6-ol
• SMILES (Canonical): CC(C)(C=C)C1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)O)OC)O
• SMILES (Isomeric): CC(C)(C=C)C1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)O)OC)O
• InChI: InChI=1S/C20H20O4/c1-5-20(2,3)15-8-12-9-19(24-17(12)11-16(15)22)14-7-6-13(21)10-18(14)23-4/h5-11,21-22H,1H2,2-4H3
• InChI Key: XPOHPQRMFCBMHO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 62.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5426	54.26%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7332	73.32%
OATP2B1 inhibitior	-	0.5777	57.77%
OATP1B1 inhibitior	+	0.8511	85.11%
OATP1B3 inhibitior	+	0.9169	91.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4724	47.24%
P-glycoprotein inhibitior	-	0.4461	44.61%
P-glycoprotein substrate	+	0.5125	51.25%
CYP3A4 substrate	+	0.5830	58.30%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.6799	67.99%
CYP3A4 inhibition	+	0.5964	59.64%
CYP2C9 inhibition	+	0.7958	79.58%
CYP2C19 inhibition	+	0.8171	81.71%
CYP2D6 inhibition	-	0.7663	76.63%
CYP1A2 inhibition	+	0.6735	67.35%
CYP2C8 inhibition	+	0.8152	81.52%
CYP inhibitory promiscuity	+	0.9333	93.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8808	88.08%
Carcinogenicity (trinary)	Danger	0.4377	43.77%
Eye corrosion	-	0.9886	98.86%
Eye irritation	+	0.6752	67.52%
Skin irritation	-	0.8134	81.34%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4075	40.75%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5842	58.42%
Acute Oral Toxicity (c)	III	0.5255	52.55%
Estrogen receptor binding	+	0.9154	91.54%
Androgen receptor binding	+	0.8415	84.15%
Thyroid receptor binding	+	0.8571	85.71%
Glucocorticoid receptor binding	+	0.8809	88.09%
Aromatase binding	+	0.8815	88.15%
PPAR gamma	+	0.8150	81.50%
Honey bee toxicity	-	0.8554	85.54%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9944	99.44%

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	96.93%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	95.39%	98.35%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.24%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.51%	89.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.41%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL3194	P02766	Transthyretin	87.30%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.83%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.77%	90.93%
CHEMBL3891	P07384	Calpain 1	82.13%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.75%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.34%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.85%	90.00%

Plants that contains it

• Erythrina burttii

Cross-Links

• PubChem: 5315559
• NPASS: NPC178028
• LOTUS: LTS0086343
• wikiData: Q105338879