Phormidinine B

Details

• Internal ID: 8f2f47a6-c2a4-49c1-93be-6ab5d1113670
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: [(2R,6E,8E)-12-pyridin-2-yldodeca-6,8-dien-2-yl] acetate
• InChI: InChI=1S/C19H27NO2/c1-17(22-18(2)21)13-9-7-5-3-4-6-8-10-14-19-15-11-12-16-20-19/h3-6,11-12,15-17H,7-10,13-14H2,1-2H3/b5-3+,6-4+/t17-/m1/s1
• InChI Key: LUBYMHPXSXFTJR-KNOWPERHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₂
• Molecular Weight: 301.40 g/mol
• Exact Mass: 301.204179104 g/mol
• Topological Polar Surface Area (TPSA): 39.20 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• [(2R,6E,8E)-12-pyridin-2-yldodeca-6,8-dien-2-yl] acetate
• ((2R,6E,8E)-12-pyridin-2-yldodeca-6,8-dien-2-yl) acetate
• RefChem:173481
• 856240-90-9
• CHEBI:227375
• DTXSID001046516

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6214	62.14%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4544	45.44%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9369	93.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8791	87.91%
P-glycoprotein inhibitior	-	0.5931	59.31%
P-glycoprotein substrate	-	0.6263	62.63%
CYP3A4 substrate	+	0.5407	54.07%
CYP2C9 substrate	-	0.6171	61.71%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.7294	72.94%
CYP2D6 inhibition	-	0.9042	90.42%
CYP1A2 inhibition	+	0.5869	58.69%
CYP2C8 inhibition	-	0.6676	66.76%
CYP inhibitory promiscuity	-	0.7058	70.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.6416	64.16%
Eye corrosion	-	0.9569	95.69%
Eye irritation	-	0.8906	89.06%
Skin irritation	+	0.5566	55.66%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7859	78.59%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6429	64.29%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5654	56.54%
Acute Oral Toxicity (c)	III	0.6942	69.42%
Estrogen receptor binding	-	0.4819	48.19%
Androgen receptor binding	-	0.6584	65.84%
Thyroid receptor binding	+	0.5940	59.40%
Glucocorticoid receptor binding	+	0.6197	61.97%
Aromatase binding	-	0.5956	59.56%
PPAR gamma	-	0.5357	53.57%
Honey bee toxicity	-	0.9219	92.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	-	0.6559	65.59%

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	97.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.74%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.83%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.90%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.78%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.09%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.30%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.21%	94.08%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	81.59%	95.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.27%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778134
• LOTUS: LTS0214698
• wikiData: Q105145192