Nigrifactin

Details

• Internal ID: 6fa7aba3-785f-433d-af2f-4b92e658d0df
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
• SMILES (Canonical): CC=CC=CC=CC1=NCCCC1
• SMILES (Isomeric): C/C=C/C=C/C=C/C1=NCCCC1
• InChI: InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+
• InChI Key: DHQABWCNLXWKMG-ILWUCBPQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇N
• Molecular Weight: 175.27 g/mol
• Exact Mass: 175.136099547 g/mol
• Topological Polar Surface Area (TPSA): 12.40 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.30
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 23943-03-5
• 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
• C10162
• AC1NQYWA
• Nigrifactine
• CHEBI:7571
• DTXSID80415178
• Q6042919

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.9235	92.35%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4265	42.65%
OATP2B1 inhibitior	-	0.8690	86.90%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7937	79.37%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	-	0.9386	93.86%
CYP3A4 substrate	-	0.6123	61.23%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.9543	95.43%
CYP2C9 inhibition	-	0.9377	93.77%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.7698	76.98%
CYP1A2 inhibition	+	0.5293	52.93%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9212	92.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	+	0.9715	97.15%
Eye irritation	+	0.8952	89.52%
Skin irritation	+	0.8015	80.15%
Skin corrosion	+	0.9543	95.43%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6945	69.45%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.5955	59.55%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5616	56.16%
Acute Oral Toxicity (c)	III	0.5741	57.41%
Estrogen receptor binding	-	0.8391	83.91%
Androgen receptor binding	-	0.8320	83.20%
Thyroid receptor binding	-	0.7390	73.90%
Glucocorticoid receptor binding	-	0.6411	64.11%
Aromatase binding	+	0.5200	52.00%
PPAR gamma	-	0.6649	66.49%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.6725	67.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	85.90%	92.51%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%

Plants that contains it

• Picrasma quassioides

Cross-Links

• PubChem: 5281688
• NPASS: NPC634
• LOTUS: LTS0037570
• wikiData: Q6042919