1-(3-Hydroxyphenyl)-12-phenyldodecan-2-one

Details

• Internal ID: c1bc447f-e8b5-47d4-80f9-b2a9922bb767
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 1-(3-hydroxyphenyl)-12-phenyldodecan-2-one
• InChI: InChI=1S/C24H32O2/c25-23(19-22-16-12-18-24(26)20-22)17-11-6-4-2-1-3-5-8-13-21-14-9-7-10-15-21/h7,9-10,12,14-16,18,20,26H,1-6,8,11,13,17,19H2
• InChI Key: LCYNZRULCCYCOQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₂
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.26
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	-	0.5905	59.05%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8044	80.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9175	91.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6318	63.18%
P-glycoprotein inhibitior	+	0.6772	67.72%
P-glycoprotein substrate	-	0.7573	75.73%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	+	0.3602	36.02%
CYP3A4 inhibition	-	0.7113	71.13%
CYP2C9 inhibition	-	0.5058	50.58%
CYP2C19 inhibition	+	0.5922	59.22%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	+	0.5487	54.87%
CYP2C8 inhibition	+	0.7617	76.17%
CYP inhibitory promiscuity	-	0.6222	62.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7711	77.11%
Carcinogenicity (trinary)	Non-required	0.6184	61.84%
Eye corrosion	-	0.9333	93.33%
Eye irritation	+	0.6224	62.24%
Skin irritation	-	0.5610	56.10%
Skin corrosion	-	0.9178	91.78%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7471	74.71%
Micronuclear	-	0.8856	88.56%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5880	58.80%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6327	63.27%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7157	71.57%
Acute Oral Toxicity (c)	III	0.6818	68.18%
Estrogen receptor binding	+	0.7673	76.73%
Androgen receptor binding	+	0.5445	54.45%
Thyroid receptor binding	+	0.6679	66.79%
Glucocorticoid receptor binding	-	0.5519	55.19%
Aromatase binding	+	0.5707	57.07%
PPAR gamma	+	0.7590	75.90%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9317	93.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.49%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.00%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.40%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.89%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.39%	92.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.84%	95.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.61%	96.25%
CHEMBL2535	P11166	Glucose transporter	83.58%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.47%	95.89%
CHEMBL1781	P11387	DNA topoisomerase I	80.21%	97.00%
CHEMBL3761	Q9HCG7	Beta-glucosidase	80.12%	99.00%
CHEMBL3202	P48147	Prolyl endopeptidase	80.04%	90.65%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.03%	100.00%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 86118623
• LOTUS: LTS0037856
• wikiData: Q105150062