(7Z,10Z,13Z,16S)-16-[(1S)-1-hydroxypropyl]-1-oxacyclohexadeca-7,10,13-trien-2-one

Details

• Internal ID: b42b3ae9-e925-4167-b7c9-e8199b66d920
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (7Z,10Z,13Z,16S)-16-[(1S)-1-hydroxypropyl]-1-oxacyclohexadeca-7,10,13-trien-2-one
• InChI: InChI=1S/C18H28O3/c1-2-16(19)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)21-17/h4-7,10,12,16-17,19H,2-3,8-9,11,13-15H2,1H3/b6-4-,7-5-,12-10-/t16-,17-/m0/s1
• InChI Key: NTSLXGQBSLVZGL-JPNWLXLMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.7352	73.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5820	58.20%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6236	62.36%
P-glycoprotein inhibitior	-	0.7167	71.67%
P-glycoprotein substrate	-	0.8962	89.62%
CYP3A4 substrate	-	0.5604	56.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.9380	93.80%
CYP2C9 inhibition	-	0.9440	94.40%
CYP2C19 inhibition	-	0.8593	85.93%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	-	0.8754	87.54%
CYP2C8 inhibition	-	0.9486	94.86%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8715	87.15%
Carcinogenicity (trinary)	Non-required	0.6488	64.88%
Eye corrosion	-	0.6995	69.95%
Eye irritation	-	0.9391	93.91%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8327	83.27%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7030	70.30%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5854	58.54%
skin sensitisation	-	0.5587	55.87%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6165	61.65%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8146	81.46%
Acute Oral Toxicity (c)	III	0.5869	58.69%
Estrogen receptor binding	+	0.5369	53.69%
Androgen receptor binding	-	0.8325	83.25%
Thyroid receptor binding	-	0.5076	50.76%
Glucocorticoid receptor binding	-	0.5694	56.94%
Aromatase binding	-	0.7012	70.12%
PPAR gamma	+	0.5306	53.06%
Honey bee toxicity	-	0.9356	93.56%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.4603	46.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.06%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.45%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.80%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.03%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.93%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.64%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	81.21%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10780004
• LOTUS: LTS0147508
• wikiData: Q105185636