Nostotrebin 6

Details

• Internal ID: 2d4118c6-747d-42cb-8761-0cd07090246b
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
• IUPAC Name: 2-(4-hydroxyphenyl)-2-[1-(4-hydroxyphenyl)-3,4-bis[(4-hydroxyphenyl)methyl]-2,5-dioxocyclopent-3-en-1-yl]-4,5-bis[(4-hydroxyphenyl)methyl]cyclopent-4-ene-1,3-dione
• InChI: InChI=1S/C50H38O10/c51-35-13-1-29(2-14-35)25-41-42(26-30-3-15-36(52)16-4-30)46(58)49(45(41)57,33-9-21-39(55)22-10-33)50(34-11-23-40(56)24-12-34)47(59)43(27-31-5-17-37(53)18-6-31)44(48(50)60)28-32-7-19-38(54)20-8-32/h1-24,51-56H,25-28H2
• InChI Key: BIRIZXULSMAMOU-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₃₈O₁₀
• Molecular Weight: 798.80 g/mol
• Exact Mass: 798.24649740 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 6.96
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

• CHEMBL4636682
• BDBM233116
• DTXSID401046718

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	-	0.8924	89.24%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9081	90.81%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.7904	79.04%
OATP1B3 inhibitior	+	0.8771	87.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9267	92.67%
P-glycoprotein inhibitior	+	0.7665	76.65%
P-glycoprotein substrate	-	0.9453	94.53%
CYP3A4 substrate	-	0.6369	63.69%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7915	79.15%
CYP3A4 inhibition	-	0.7747	77.47%
CYP2C9 inhibition	+	0.6670	66.70%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9218	92.18%
CYP1A2 inhibition	-	0.5625	56.25%
CYP2C8 inhibition	-	0.6778	67.78%
CYP inhibitory promiscuity	+	0.7313	73.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6740	67.40%
Carcinogenicity (trinary)	Non-required	0.4435	44.35%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.7868	78.68%
Skin irritation	-	0.6902	69.02%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8117	81.17%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6193	61.93%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7022	70.22%
Acute Oral Toxicity (c)	III	0.6981	69.81%
Estrogen receptor binding	+	0.7412	74.12%
Androgen receptor binding	+	0.7625	76.25%
Thyroid receptor binding	-	0.5202	52.02%
Glucocorticoid receptor binding	+	0.6620	66.20%
Aromatase binding	+	0.5297	52.97%
PPAR gamma	+	0.6985	69.85%
Honey bee toxicity	-	0.8307	83.07%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
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
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.37%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.40%	95.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.61%	85.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.23%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46240160
• LOTUS: LTS0019865
• wikiData: Q77517393