2-Hydroxycyclopentadecanone

Details

• Internal ID: 675ef9b8-5216-4c24-98d2-b9651b75c10e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 2-hydroxycyclopentadecan-1-one
• SMILES (Canonical): C1CCCCCCC(C(=O)CCCCCC1)O
• SMILES (Isomeric): C1CCCCCCC(C(=O)CCCCCC1)O
• InChI: InChI=1S/C15H28O2/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)17/h14,16H,1-13H2
• InChI Key: UCPNHIPCCLLQGA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 2-hydroxycyclopentadecan-1-one
• 4727-18-8
• Cyclopentadecanone,2-hydroxy
• Exaltoin
• 2-hydroxy-cyclopentadecanone
• 2-Hydroxycyclopentadecanone #
• Cyclopentadecanone, 2-hydroxy-
• SCHEMBL2864371
• 2-hydroxy-cyclopentadecan-1-one
• DTXSID30863443
• AKOS024323800

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	-	0.5785	57.85%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8835	88.35%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.9766	97.66%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8086	80.86%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.9906	99.06%
CYP3A4 substrate	-	0.7065	70.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7300	73.00%
CYP3A4 inhibition	-	0.9833	98.33%
CYP2C9 inhibition	-	0.9435	94.35%
CYP2C19 inhibition	-	0.9589	95.89%
CYP2D6 inhibition	-	0.9672	96.72%
CYP1A2 inhibition	-	0.9016	90.16%
CYP2C8 inhibition	-	0.9829	98.29%
CYP inhibitory promiscuity	-	0.9874	98.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6743	67.43%
Eye corrosion	+	0.8230	82.30%
Eye irritation	+	0.9442	94.42%
Skin irritation	+	0.8038	80.38%
Skin corrosion	+	0.5193	51.93%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5576	55.76%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.5691	56.91%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6183	61.83%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6835	68.35%
Acute Oral Toxicity (c)	III	0.7487	74.87%
Estrogen receptor binding	-	0.7535	75.35%
Androgen receptor binding	-	0.8510	85.10%
Thyroid receptor binding	-	0.7313	73.13%
Glucocorticoid receptor binding	-	0.6667	66.67%
Aromatase binding	-	0.7760	77.60%
PPAR gamma	-	0.5526	55.26%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.7797	77.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	86.62%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.24%	95.56%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.21%	99.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.04%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.25%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.56%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.07%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.83%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.44%	95.89%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Aquilaria malaccensis
• Aquilaria sinensis
• Citrus × aurantium
• Citrus deliciosa
• Citrus maxima

Cross-Links

• PubChem: 543400
• NPASS: NPC98049
• LOTUS: LTS0158837
• wikiData: Q105270048