Turmeronol

Details

• Internal ID: 913cd819-3f2f-4554-a8e2-b7b6759a918f
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (6R)-6-(2-hydroxyphenyl)-2-methylhept-2-en-4-one
• SMILES (Canonical): CC(CC(=O)C=C(C)C)C1=CC=CC=C1O
• SMILES (Isomeric): C[C@H](CC(=O)C=C(C)C)C1=CC=CC=C1O
• InChI: InChI=1S/C14H18O2/c1-10(2)8-12(15)9-11(3)13-6-4-5-7-14(13)16/h4-8,11,16H,9H2,1-3H3/t11-/m1/s1
• InChI Key: QGTNPQGYEDNSGQ-LLVKDONJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:176636
• (6R)-6-(2-hydroxyphenyl)-2-methylhept-2-en-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9177	91.77%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8441	84.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9269	92.69%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7290	72.90%
P-glycoprotein inhibitior	-	0.9734	97.34%
P-glycoprotein substrate	-	0.9132	91.32%
CYP3A4 substrate	-	0.6157	61.57%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8340	83.40%
CYP3A4 inhibition	-	0.6209	62.09%
CYP2C9 inhibition	-	0.6294	62.94%
CYP2C19 inhibition	+	0.6145	61.45%
CYP2D6 inhibition	-	0.7457	74.57%
CYP1A2 inhibition	+	0.8186	81.86%
CYP2C8 inhibition	-	0.9363	93.63%
CYP inhibitory promiscuity	+	0.7265	72.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6963	69.63%
Carcinogenicity (trinary)	Non-required	0.6336	63.36%
Eye corrosion	-	0.8969	89.69%
Eye irritation	+	0.5931	59.31%
Skin irritation	-	0.5801	58.01%
Skin corrosion	-	0.8318	83.18%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4921	49.21%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.9084	90.84%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4577	45.77%
Acute Oral Toxicity (c)	III	0.6926	69.26%
Estrogen receptor binding	-	0.7922	79.22%
Androgen receptor binding	-	0.6475	64.75%
Thyroid receptor binding	-	0.6211	62.11%
Glucocorticoid receptor binding	-	0.4744	47.44%
Aromatase binding	-	0.6861	68.61%
PPAR gamma	-	0.7672	76.72%
Honey bee toxicity	-	0.9333	93.33%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.52%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.43%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.23%	96.00%

Plants that contains it

• Curcuma longa

Cross-Links

• PubChem: 101695906
• NPASS: NPC14421