Mirabilene D isonitrile

Details

• Internal ID: 6cdd524e-baf3-490e-a0ac-d743dbe673ee
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Organic isocyanides
• IUPAC Name: (4S,6S,8S,10S,11E,13E,15Z)-16-isocyano-4,6,8,10-tetramethoxy-11,13-dimethylheptadeca-1,11,13,15-tetraene
• SMILES (Canonical): CC(=CC=C(C)[N+]#[C-])C=C(C)C(CC(CC(CC(CC=C)OC)OC)OC)OC
• SMILES (Isomeric): C/C(=C\C=C(\C)/[N+]#[C-])/C=C(\C)/[C@H](C[C@H](C[C@H](C[C@H](CC=C)OC)OC)OC)OC
• InChI: InChI=1S/C24H39NO4/c1-10-11-21(26-6)15-22(27-7)16-23(28-8)17-24(29-9)19(3)14-18(2)12-13-20(4)25-5/h10,12-14,21-24H,1,11,15-17H2,2-4,6-9H3/b18-12+,19-14+,20-13-/t21-,22-,23-,24-/m0/s1
• InChI Key: DXDWWQYVFWGLPI-IRWIXJHFSA-N
• Popularity: 0 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): 41.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• RefChem:159017
• CHEBI:212961
• DTXSID601047243
• (4S,6S,8S,10S,11E,13E,15Z)-16-isocyano-4,6,8,10-tetramethoxy-11,13-dimethylheptadeca-1,11,13,15-tetraene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9295	92.95%
Caco-2	+	0.5449	54.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5949	59.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9142	91.42%
OATP1B3 inhibitior	+	0.9463	94.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9252	92.52%
P-glycoprotein inhibitior	+	0.6657	66.57%
P-glycoprotein substrate	-	0.6075	60.75%
CYP3A4 substrate	+	0.5505	55.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8239	82.39%
CYP3A4 inhibition	-	0.6046	60.46%
CYP2C9 inhibition	-	0.8685	86.85%
CYP2C19 inhibition	-	0.7582	75.82%
CYP2D6 inhibition	-	0.8812	88.12%
CYP1A2 inhibition	-	0.7806	78.06%
CYP2C8 inhibition	-	0.7608	76.08%
CYP inhibitory promiscuity	-	0.6050	60.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5277	52.77%
Carcinogenicity (trinary)	Non-required	0.6735	67.35%
Eye corrosion	-	0.8984	89.84%
Eye irritation	-	0.9171	91.71%
Skin irritation	-	0.7294	72.94%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.8975	89.75%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8173	81.73%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7109	71.09%
Acute Oral Toxicity (c)	III	0.5430	54.30%
Estrogen receptor binding	+	0.8728	87.28%
Androgen receptor binding	-	0.8114	81.14%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.7830	78.30%
Aromatase binding	+	0.7153	71.53%
PPAR gamma	+	0.6803	68.03%
Honey bee toxicity	-	0.6025	60.25%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4134	41.34%

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	94.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.49%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.12%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	87.62%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.60%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.54%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102060996
• LOTUS: LTS0116597
• wikiData: Q104203059