Terpecurcumin S

Details

• Internal ID: 238620b6-1cb1-46e4-b4b7-3aff4e53b297
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
• IUPAC Name: (1E,4Z,6E)-5-hydroxy-7-[4-[4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]oxyphenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one
• SMILES (Canonical): CC1=CC(C(CC1O)C(C)CCC=C(C)C)OC2=CC=C(C=C2)C=CC(=CC(=O)C=CC3=CC=C(C=C3)O)O
• SMILES (Isomeric): CC1=CC(C(CC1O)C(C)CCC=C(C)C)OC2=CC=C(C=C2)/C=C/C(=C/C(=O)/C=C/C3=CC=C(C=C3)O)/O
• InChI: InChI=1S/C34H40O5/c1-23(2)6-5-7-24(3)32-22-33(38)25(4)20-34(32)39-31-18-12-27(13-19-31)11-17-30(37)21-29(36)16-10-26-8-14-28(35)15-9-26/h6,8-21,24,32-35,37-38H,5,7,22H2,1-4H3/b16-10+,17-11+,30-21-
• InChI Key: BLWHUMYHBAPQLQ-QGRAGSDPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₅
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.28757437 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.59
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	-	0.7913	79.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8728	87.28%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.8822	88.22%
OATP1B3 inhibitior	+	0.9016	90.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9873	98.73%
P-glycoprotein inhibitior	+	0.8139	81.39%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6322	63.22%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	+	0.6922	69.22%
CYP2C9 inhibition	-	0.6591	65.91%
CYP2C19 inhibition	+	0.6572	65.72%
CYP2D6 inhibition	-	0.8468	84.68%
CYP1A2 inhibition	-	0.5124	51.24%
CYP2C8 inhibition	+	0.5157	51.57%
CYP inhibitory promiscuity	-	0.5465	54.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7493	74.93%
Carcinogenicity (trinary)	Non-required	0.7092	70.92%
Eye corrosion	-	0.9945	99.45%
Eye irritation	-	0.9345	93.45%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8599	85.99%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6780	67.80%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7522	75.22%
Acute Oral Toxicity (c)	III	0.4017	40.17%
Estrogen receptor binding	+	0.7743	77.43%
Androgen receptor binding	+	0.7056	70.56%
Thyroid receptor binding	+	0.6605	66.05%
Glucocorticoid receptor binding	+	0.7473	74.73%
Aromatase binding	-	0.5739	57.39%
PPAR gamma	+	0.7385	73.85%
Honey bee toxicity	-	0.7604	76.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
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
CHEMBL3137262	O60341	LSD1/CoREST complex	95.32%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	93.61%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.03%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.27%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.96%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.50%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.00%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.46%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.77%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.32%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	84.28%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.44%	90.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.81%	85.31%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.74%	94.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.39%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.31%	95.89%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 102230694
• NPASS: NPC122095