(2E,5Z,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-2,5-dimethyl-7-methylideneheptadeca-2,5,16-trienenitrile

Details

• Internal ID: 5f1e5b64-baa4-4272-8fe1-640bd689730d
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles
• IUPAC Name: (2E,5Z,8S,10S,12S,14S)-8,10,12,14-tetramethoxy-2,5-dimethyl-7-methylideneheptadeca-2,5,16-trienenitrile
• InChI: InChI=1S/C24H39NO4/c1-9-10-21(26-5)14-22(27-6)15-23(28-7)16-24(29-8)20(4)13-18(2)11-12-19(3)17-25/h9,12-13,21-24H,1,4,10-11,14-16H2,2-3,5-8H3/b18-13-,19-12+/t21-,22-,23-,24-/m0/s1
• InChI Key: IBWHSOUJBPQKSP-GZFUUHCPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₉NO₄
• Molecular Weight: 405.60 g/mol
• Exact Mass: 405.28790873 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.16
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5407	54.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9114	91.14%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7870	78.70%
P-glycoprotein inhibitior	+	0.6845	68.45%
P-glycoprotein substrate	-	0.6725	67.25%
CYP3A4 substrate	+	0.5658	56.58%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7752	77.52%
CYP3A4 inhibition	-	0.5788	57.88%
CYP2C9 inhibition	-	0.8806	88.06%
CYP2C19 inhibition	-	0.7798	77.98%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.8229	82.29%
CYP2C8 inhibition	-	0.7295	72.95%
CYP inhibitory promiscuity	-	0.5946	59.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5877	58.77%
Carcinogenicity (trinary)	Non-required	0.7148	71.48%
Eye corrosion	-	0.8081	80.81%
Eye irritation	-	0.9223	92.23%
Skin irritation	-	0.7253	72.53%
Skin corrosion	-	0.9868	98.68%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7928	79.28%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.6656	66.56%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6445	64.45%
Acute Oral Toxicity (c)	III	0.4593	45.93%
Estrogen receptor binding	+	0.7864	78.64%
Androgen receptor binding	-	0.7540	75.40%
Thyroid receptor binding	+	0.6492	64.92%
Glucocorticoid receptor binding	+	0.6728	67.28%
Aromatase binding	+	0.7133	71.33%
PPAR gamma	+	0.6895	68.95%
Honey bee toxicity	+	0.5890	58.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7935	79.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.42%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.04%	91.49%
CHEMBL3837	P07711	Cathepsin L	91.59%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.53%	96.95%
CHEMBL1871	P10275	Androgen Receptor	89.35%	96.43%
CHEMBL2885	P07451	Carbonic anhydrase III	88.60%	87.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.12%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.69%	97.21%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.79%	99.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.84%	95.69%
CHEMBL2487	P05067	Beta amyloid A4 protein	80.42%	96.74%

Plants that contains it

• Rhinacanthus nasutus

Cross-Links

• PubChem: 14609670
• LOTUS: LTS0010294
• wikiData: Q105345817