Terpecurcumin U

Details

• Internal ID: 0a6ec831-f6f7-42af-80b4-8c5f4e5a311e
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
• IUPAC Name: 6-[5-hydroxy-2-[4-[(1E,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one
• SMILES (Canonical): CC1=CC(C(CC1O)C(C)CC(=O)C=C(C)C)OC2=CC=C(C=C2)C=CC(=O)C=C(C=CC3=CC(=C(C=C3)O)OC)O
• SMILES (Isomeric): CC1=CC(C(CC1O)C(C)CC(=O)C=C(C)C)OC2=CC=C(C=C2)/C=C/C(=O)C=C(/C=C/C3=CC(=C(C=C3)O)OC)O
• InChI: InChI=1S/C35H40O7/c1-22(2)16-29(38)17-23(3)31-21-33(40)24(4)18-34(31)42-30-13-8-25(9-14-30)6-11-27(36)20-28(37)12-7-26-10-15-32(39)35(19-26)41-5/h6-16,18-20,23,31,33-34,37,39-40H,17,21H2,1-5H3/b11-6+,12-7+,28-20?
• InChI Key: YIZNZTLTBSCTAM-KYPDWISVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₀O₇
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.27740361 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 6.77
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	-	0.8324	83.24%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7856	78.56%
OATP2B1 inhibitior	+	0.7134	71.34%
OATP1B1 inhibitior	+	0.9016	90.16%
OATP1B3 inhibitior	+	0.8832	88.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8564	85.64%
BSEP inhibitior	+	0.9694	96.94%
P-glycoprotein inhibitior	+	0.8316	83.16%
P-glycoprotein substrate	+	0.5424	54.24%
CYP3A4 substrate	+	0.6446	64.46%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.5160	51.60%
CYP2C9 inhibition	-	0.5130	51.30%
CYP2C19 inhibition	+	0.7493	74.93%
CYP2D6 inhibition	-	0.6412	64.12%
CYP1A2 inhibition	+	0.6848	68.48%
CYP2C8 inhibition	+	0.6953	69.53%
CYP inhibitory promiscuity	-	0.6735	67.35%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8082	80.82%
Carcinogenicity (trinary)	Non-required	0.6998	69.98%
Eye corrosion	-	0.9926	99.26%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.8376	83.76%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7964	79.64%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.6464	64.64%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8608	86.08%
Acute Oral Toxicity (c)	III	0.5432	54.32%
Estrogen receptor binding	+	0.8211	82.11%
Androgen receptor binding	+	0.7276	72.76%
Thyroid receptor binding	+	0.6594	65.94%
Glucocorticoid receptor binding	+	0.8187	81.87%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7630	76.30%
Honey bee toxicity	-	0.7517	75.17%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.36%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.91%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.50%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.82%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.96%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.37%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.41%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.16%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.06%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.47%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.03%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	85.02%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.77%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.02%	96.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.51%	89.62%
CHEMBL4208	P20618	Proteasome component C5	83.44%	90.00%
CHEMBL3194	P02766	Transthyretin	83.44%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.14%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.05%	90.71%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 102230695
• NPASS: NPC127607