Morintrifolin B

Details

• Internal ID: 040cbf02-5138-4472-8e21-6c8be59b6aa0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: 2-hydroxyethyl 2-(2,4-dihydroxy-3-methoxybenzoyl)-3-hydroxy-4-methylbenzoate
• SMILES (Canonical): CC1=C(C(=C(C=C1)C(=O)OCCO)C(=O)C2=C(C(=C(C=C2)O)OC)O)O
• SMILES (Isomeric): CC1=C(C(=C(C=C1)C(=O)OCCO)C(=O)C2=C(C(=C(C=C2)O)OC)O)O
• InChI: InChI=1S/C18H18O8/c1-9-3-4-10(18(24)26-8-7-19)13(14(9)21)15(22)11-5-6-12(20)17(25-2)16(11)23/h3-6,19-21,23H,7-8H2,1-2H3
• InChI Key: ISFDGWRXQCIUKA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₈
• Molecular Weight: 362.30 g/mol
• Exact Mass: 362.10016753 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• 2-Hydroxyethyl 2-(2,4-dihydroxy-3-methoxybenzoyl)-3-hydroxy-4-methylbenzoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8688	86.88%
Caco-2	+	0.6001	60.01%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7805	78.05%
OATP2B1 inhibitior	-	0.5644	56.44%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.8849	88.49%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5588	55.88%
P-glycoprotein inhibitior	-	0.7600	76.00%
P-glycoprotein substrate	-	0.8594	85.94%
CYP3A4 substrate	+	0.5380	53.80%
CYP2C9 substrate	-	0.8101	81.01%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8098	80.98%
CYP2C9 inhibition	+	0.5464	54.64%
CYP2C19 inhibition	-	0.7867	78.67%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.6147	61.47%
CYP2C8 inhibition	+	0.5301	53.01%
CYP inhibitory promiscuity	-	0.8631	86.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.7906	79.06%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.6008	60.08%
Skin irritation	-	0.8629	86.29%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7104	71.04%
Micronuclear	-	0.6508	65.08%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8690	86.90%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7739	77.39%
Acute Oral Toxicity (c)	III	0.8598	85.98%
Estrogen receptor binding	+	0.9212	92.12%
Androgen receptor binding	+	0.7885	78.85%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	+	0.8972	89.72%
Aromatase binding	+	0.7135	71.35%
PPAR gamma	+	0.7853	78.53%
Honey bee toxicity	-	0.9611	96.11%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.7729	77.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.79%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.44%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.87%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.07%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.25%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.98%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.78%	95.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.34%	93.65%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.32%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.31%	99.17%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 24763412
• LOTUS: LTS0228702
• wikiData: Q105119473