(1S,2E,5E,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde

Details

• Internal ID: 9862d835-425b-4afd-b203-7993af0d3668
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: (1S,2E,5E,9S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]cyclonona-2,5-diene-1,2-dicarbaldehyde
• InChI: InChI=1S/C20H30O2/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18(13-21)20(19)14-22/h7-8,10,13-14,17,19-20H,5-6,9,11-12H2,1-4H3/b16-8+,18-10-/t17-,19+,20-/m1/s1
• InChI Key: FFNRZJMOPKJSEP-GOOUEOIKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9265	92.65%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4867	48.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8891	88.91%
OATP1B3 inhibitior	+	0.8790	87.90%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7916	79.16%
P-glycoprotein inhibitior	-	0.4850	48.50%
P-glycoprotein substrate	-	0.7614	76.14%
CYP3A4 substrate	+	0.5269	52.69%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.9307	93.07%
CYP2C9 inhibition	-	0.7564	75.64%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.5656	56.56%
CYP2C8 inhibition	-	0.9154	91.54%
CYP inhibitory promiscuity	-	0.6775	67.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6110	61.10%
Eye corrosion	-	0.7625	76.25%
Eye irritation	-	0.9825	98.25%
Skin irritation	+	0.6384	63.84%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8122	81.22%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6032	60.32%
skin sensitisation	+	0.8774	87.74%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6067	60.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5851	58.51%
Acute Oral Toxicity (c)	III	0.6529	65.29%
Estrogen receptor binding	-	0.5852	58.52%
Androgen receptor binding	+	0.5827	58.27%
Thyroid receptor binding	+	0.5459	54.59%
Glucocorticoid receptor binding	-	0.5941	59.41%
Aromatase binding	-	0.7782	77.82%
PPAR gamma	-	0.5140	51.40%
Honey bee toxicity	-	0.9363	93.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9952	99.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.11%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.52%	93.56%
CHEMBL1871	P10275	Androgen Receptor	87.51%	96.43%
CHEMBL3401	O75469	Pregnane X receptor	86.81%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.52%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.28%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.41%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.56%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.02%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.93%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9917092
• LOTUS: LTS0055247
• wikiData: Q104994592