Cyclopentadecanone

Details

• Internal ID: ae78853a-4fb4-4180-8b05-9f5b5204baa3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: cyclopentadecanone
• SMILES (Canonical): C1CCCCCCCC(=O)CCCCCC1
• SMILES (Isomeric): C1CCCCCCCC(=O)CCCCCC1
• InChI: InChI=1S/C15H28O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h1-14H2
• InChI Key: OSOIQJGOYGSIMF-UHFFFAOYSA-N
• Popularity: 135 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O
• Molecular Weight: 224.38 g/mol
• Exact Mass: 224.214015512 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 502-72-7
• Exaltone
• Normuscone
• Normuscon
• EINECS 207-951-2
• MFCD00001266
• NSC 63900
• BRN 1618444
• UNII-T09G246LET
• AI3-37209
• T09G246LET
• DTXSID2047141
• NSC-63900
• 4-07-00-00113 (Beilstein Handbook Reference)
• Exalton
• cyclopentadecanon
• cylcopentadecanone
• NSC63900
• Cyclopentadecanone, 98%
• NCIOpen2_002840
• SCHEMBL111707
• WLN: L-15 VTJ
• CHEMBL3188770
• DTXCID0027141
• CYCLOPENTADECANONE [INCI]
• CPE-218
• Tox21_302465
• AKOS015964063
• AC-9863
• NCGC00256661-01
• AS-57009
• CAS-502-72-7
• LS-57750
• SY048774
• C1422
• CS-0204727
• FT-0624247
• D78409
• Q27289500

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7820	78.20%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7021	70.21%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.9836	98.36%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8142	81.42%
P-glycoprotein inhibitior	-	0.9520	95.20%
P-glycoprotein substrate	-	0.9971	99.71%
CYP3A4 substrate	-	0.8125	81.25%
CYP2C9 substrate	-	0.8484	84.84%
CYP2D6 substrate	-	0.7422	74.22%
CYP3A4 inhibition	-	0.9829	98.29%
CYP2C9 inhibition	-	0.8580	85.80%
CYP2C19 inhibition	-	0.9541	95.41%
CYP2D6 inhibition	-	0.9725	97.25%
CYP1A2 inhibition	-	0.8842	88.42%
CYP2C8 inhibition	-	0.9965	99.65%
CYP inhibitory promiscuity	-	0.9613	96.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7124	71.24%
Eye corrosion	+	0.9931	99.31%
Eye irritation	+	0.9942	99.42%
Skin irritation	+	0.7876	78.76%
Skin corrosion	+	0.8224	82.24%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4777	47.77%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.8375	83.75%
skin sensitisation	-	0.5786	57.86%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.7483	74.83%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5247	52.47%
Acute Oral Toxicity (c)	III	0.6930	69.30%
Estrogen receptor binding	-	0.9342	93.42%
Androgen receptor binding	-	0.9394	93.94%
Thyroid receptor binding	-	0.8451	84.51%
Glucocorticoid receptor binding	-	0.8664	86.64%
Aromatase binding	-	0.7836	78.36%
PPAR gamma	-	0.6454	64.54%
Honey bee toxicity	-	0.9293	92.93%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.7770	77.70%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2176772	Q9UPN9	E3 ubiquitin-protein ligase TRIM33	249.8 nM	IC50	via Super-PRED
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	166.3 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	86.44%	98.95%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Cephalotaxus fortunei

Cross-Links

• PubChem: 10409
• NPASS: NPC198118
• LOTUS: LTS0021993
• wikiData: Q24732766