Tataramide B

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	54ec6df2-f65a-4e4c-8d65-70c8be34b970
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
SMILES (Canonical)	COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)C=CC(=O)NCCC5=CC=C(C=C5)O
SMILES (Isomeric)	COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O
InChI	InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1
InChI Key	DROXVBRNXCRUHP-WUVWWEHLSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₆H₃₆N₂O₈
Molecular Weight	624.70 g/mol
Exact Mass	624.24716611 g/mol
Topological Polar Surface Area (TPSA)	147.00 Å²
XlogP	4.90
Atomic LogP (AlogP)	4.77
H-Bond Acceptor	8
H-Bond Donor	5
Rotatable Bonds	12

Synonyms

Top

Tribulusamide A

187655-56-7

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	-	0.8426	84.26%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7220	72.20%
OATP2B1 inhibitior	+	0.5763	57.63%
OATP1B1 inhibitior	+	0.8730	87.30%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7861	78.61%
BSEP inhibitior	+	0.9810	98.10%
P-glycoprotein inhibitior	+	0.8610	86.10%
P-glycoprotein substrate	+	0.6712	67.12%
CYP3A4 substrate	+	0.6792	67.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7961	79.61%
CYP3A4 inhibition	+	0.8344	83.44%
CYP2C9 inhibition	-	0.6105	61.05%
CYP2C19 inhibition	-	0.6193	61.93%
CYP2D6 inhibition	-	0.8189	81.89%
CYP1A2 inhibition	-	0.6872	68.72%
CYP2C8 inhibition	+	0.9091	90.91%
CYP inhibitory promiscuity	+	0.5331	53.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5689	56.89%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9318	93.18%
Skin irritation	-	0.7898	78.98%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7602	76.02%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.7573	75.73%
skin sensitisation	-	0.8913	89.13%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8446	84.46%
Acute Oral Toxicity (c)	III	0.6601	66.01%
Estrogen receptor binding	+	0.7926	79.26%
Androgen receptor binding	+	0.8171	81.71%
Thyroid receptor binding	+	0.6257	62.57%
Glucocorticoid receptor binding	+	0.7433	74.33%
Aromatase binding	-	0.5900	59.00%
PPAR gamma	+	0.7093	70.93%
Honey bee toxicity	-	0.7135	71.35%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7058	70.58%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.77%	96.09%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.51%	85.31%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.29%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.27%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.18%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.44%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.55%	97.14%
CHEMBL236	P41143	Delta opioid receptor	88.84%	99.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.27%	96.00%
CHEMBL2535	P11166	Glucose transporter	86.68%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	86.46%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.28%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.16%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.06%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.93%	97.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.82%	89.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.82%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.76%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	82.65%	90.20%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	82.46%	97.03%
CHEMBL4208	P20618	Proteasome component C5	82.24%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.85%	97.21%
CHEMBL3194	P02766	Transthyretin	80.93%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	80.34%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.04%	100.00%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Acorus calamus var. angustatus