Terpecurcumin T

Details

• Internal ID: 3d54d7b3-6801-48bc-932a-ececc10ddb77
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
• IUPAC Name: (1E,4Z,6E)-5-hydroxy-7-[4-hydroxy-3-methoxy-5-[3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]phenyl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
• SMILES (Canonical): CC1=CC(C(CC1)C(C)CCC=C(C)C)C2=C(C(=CC(=C2)C=CC(=CC(=O)C=CC3=CC(=C(C=C3)O)OC)O)OC)O
• SMILES (Isomeric): CC1=CC(C(CC1)C(C)CCC=C(C)C)C2=C(C(=CC(=C2)/C=C/C(=C/C(=O)/C=C/C3=CC(=C(C=C3)O)OC)/O)OC)O
• InChI: InChI=1S/C36H44O6/c1-23(2)8-7-9-25(4)30-16-10-24(3)18-31(30)32-19-27(21-35(42-6)36(32)40)12-15-29(38)22-28(37)14-11-26-13-17-33(39)34(20-26)41-5/h8,11-15,17-22,25,30-31,38-40H,7,9-10,16H2,1-6H3/b14-11+,15-12+,29-22-
• InChI Key: BXQXTGUAUXHPMU-CIVNRLPSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₄O₆
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.31378912 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.68
• H-Bond Acceptor: 6
• 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	+	0.9947	99.47%
Caco-2	-	0.8227	82.27%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8922	89.22%
OATP2B1 inhibitior	+	0.7113	71.13%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.8790	87.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8314	83.14%
BSEP inhibitior	+	0.9916	99.16%
P-glycoprotein inhibitior	+	0.8855	88.55%
P-glycoprotein substrate	+	0.5358	53.58%
CYP3A4 substrate	+	0.6516	65.16%
CYP2C9 substrate	-	0.7888	78.88%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.6496	64.96%
CYP2C9 inhibition	+	0.5545	55.45%
CYP2C19 inhibition	+	0.7433	74.33%
CYP2D6 inhibition	-	0.8328	83.28%
CYP1A2 inhibition	+	0.6878	68.78%
CYP2C8 inhibition	+	0.7045	70.45%
CYP inhibitory promiscuity	+	0.6643	66.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7825	78.25%
Carcinogenicity (trinary)	Non-required	0.7036	70.36%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.8194	81.94%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8140	81.40%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6768	67.68%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.9391	93.91%
Acute Oral Toxicity (c)	III	0.5612	56.12%
Estrogen receptor binding	+	0.8669	86.69%
Androgen receptor binding	+	0.8650	86.50%
Thyroid receptor binding	+	0.6484	64.84%
Glucocorticoid receptor binding	+	0.8082	80.82%
Aromatase binding	+	0.5336	53.36%
PPAR gamma	+	0.7739	77.39%
Honey bee toxicity	-	0.8082	80.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
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	98.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.41%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.40%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.08%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.08%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.55%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.86%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.02%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.02%	99.15%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.93%	94.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.46%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.35%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.09%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.84%	89.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.71%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.58%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.94%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.76%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL4581	P52732	Kinesin-like protein 1	84.03%	93.18%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.61%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	83.35%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.52%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.15%	95.50%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 102230696
• NPASS: NPC262022