omega-Hydroxymoracin N

Details

• Internal ID: cfbd0d8b-fc36-464b-b610-1aaa2343bdda
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 5-[6-hydroxy-5-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1-benzofuran-2-yl]benzene-1,3-diol
• InChI: InChI=1S/C19H18O5/c1-11(10-20)2-3-12-4-13-7-18(24-19(13)9-17(12)23)14-5-15(21)8-16(22)6-14/h2,4-9,20-23H,3,10H2,1H3/b11-2-
• InChI Key: GPKLNIVEGYWQJZ-FUQNDXKWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• w-Hydroxymoracin N
• 5,3',5'-Trihydroxy-6-(4-hydroxy0-3-methyl-2(E)-butenyl)-2-arylbenzofuran

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.4946	49.46%
Blood Brain Barrier	+	0.5549	55.49%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6403	64.03%
OATP2B1 inhibitior	+	0.5742	57.42%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8024	80.24%
P-glycoprotein inhibitior	-	0.6971	69.71%
P-glycoprotein substrate	-	0.6881	68.81%
CYP3A4 substrate	-	0.5116	51.16%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.6624	66.24%
CYP3A4 inhibition	-	0.5657	56.57%
CYP2C9 inhibition	+	0.6162	61.62%
CYP2C19 inhibition	+	0.6145	61.45%
CYP2D6 inhibition	-	0.8029	80.29%
CYP1A2 inhibition	+	0.8052	80.52%
CYP2C8 inhibition	+	0.5429	54.29%
CYP inhibitory promiscuity	+	0.9578	95.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5736	57.36%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.5298	52.98%
Skin irritation	-	0.7462	74.62%
Skin corrosion	-	0.9231	92.31%
Ames mutagenesis	-	0.6224	62.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.3673	36.73%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5917	59.17%
skin sensitisation	-	0.8002	80.02%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6128	61.28%
Acute Oral Toxicity (c)	III	0.4486	44.86%
Estrogen receptor binding	+	0.9494	94.94%
Androgen receptor binding	+	0.6715	67.15%
Thyroid receptor binding	+	0.6562	65.62%
Glucocorticoid receptor binding	+	0.8279	82.79%
Aromatase binding	+	0.8155	81.55%
PPAR gamma	+	0.9195	91.95%
Honey bee toxicity	-	0.9242	92.42%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	98.82%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.90%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.31%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.28%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.14%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.70%	91.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.44%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.01%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.32%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.87%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.57%	83.57%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 131753097
• LOTUS: LTS0229403
• wikiData: Q105014926