(1S,4E,6S,9S)-6-[(2E,4E)-6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl]-9-methyl-10-oxabicyclo[7.1.0]dec-4-ene-4-carbaldehyde

Details

• Internal ID: a9359732-5380-44dd-998e-2f3903d73ad9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,4E,6S,9S)-6-[(2E,4E)-6-hydroxy-6-methyl-1-oxohepta-2,4-dien-2-yl]-9-methyl-10-oxabicyclo[7.1.0]dec-4-ene-4-carbaldehyde
• InChI: InChI=1S/C19H26O4/c1-18(2,22)9-4-5-16(13-21)15-8-10-19(3)17(23-19)7-6-14(11-15)12-20/h4-5,9,11-13,15,17,22H,6-8,10H2,1-3H3/b9-4+,14-11+,16-5-/t15-,17-,19-/m0/s1
• InChI Key: GKXYKSRLDXJJIP-MVCFCABJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₄
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.6243	62.43%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6196	61.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8575	85.75%
OATP1B3 inhibitior	+	0.9564	95.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8093	80.93%
P-glycoprotein inhibitior	-	0.8001	80.01%
P-glycoprotein substrate	-	0.7934	79.34%
CYP3A4 substrate	+	0.6462	64.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.6433	64.33%
CYP2C9 inhibition	-	0.6196	61.96%
CYP2C19 inhibition	-	0.7198	71.98%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	+	0.5228	52.28%
CYP2C8 inhibition	-	0.6265	62.65%
CYP inhibitory promiscuity	-	0.9519	95.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6735	67.35%
Eye corrosion	-	0.9624	96.24%
Eye irritation	-	0.9652	96.52%
Skin irritation	-	0.5155	51.55%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3764	37.64%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5323	53.23%
skin sensitisation	+	0.5975	59.75%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4734	47.34%
Acute Oral Toxicity (c)	III	0.6977	69.77%
Estrogen receptor binding	+	0.6491	64.91%
Androgen receptor binding	-	0.6059	60.59%
Thyroid receptor binding	+	0.5823	58.23%
Glucocorticoid receptor binding	-	0.5259	52.59%
Aromatase binding	+	0.5436	54.36%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8799	87.99%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9497	94.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.61%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL233	P35372	Mu opioid receptor	87.81%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.64%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.01%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.68%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.88%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.65%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11278580
• LOTUS: LTS0036507
• wikiData: Q105010480