Nigernin A

Details

• Internal ID: 9c2392aa-f839-4a2c-8ffc-34eec93b0dec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aS,5aS,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-8-carboxylic acid
• InChI: InChI=1S/C20H30O2/c1-13(2)15-8-10-20(4)12-11-19(3)9-7-14(18(21)22)5-6-16(19)17(15)20/h7,13,16H,5-6,8-12H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
• InChI Key: POIIAOQGMXPFKH-NSISKUIASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8136	81.36%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4700	47.00%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	-	0.3270	32.70%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.5831	58.31%
P-glycoprotein inhibitior	-	0.7783	77.83%
P-glycoprotein substrate	-	0.8851	88.51%
CYP3A4 substrate	+	0.5237	52.37%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.9180	91.80%
CYP3A4 inhibition	-	0.9379	93.79%
CYP2C9 inhibition	+	0.7176	71.76%
CYP2C19 inhibition	+	0.6246	62.46%
CYP2D6 inhibition	-	0.9247	92.47%
CYP1A2 inhibition	-	0.7080	70.80%
CYP2C8 inhibition	-	0.8989	89.89%
CYP inhibitory promiscuity	-	0.8831	88.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5959	59.59%
Eye corrosion	-	0.9705	97.05%
Eye irritation	-	0.5211	52.11%
Skin irritation	-	0.5229	52.29%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.7762	77.62%
Human Ether-a-go-go-Related Gene inhibition	+	0.6756	67.56%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6338	63.38%
skin sensitisation	+	0.7244	72.44%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5653	56.53%
Acute Oral Toxicity (c)	III	0.6532	65.32%
Estrogen receptor binding	+	0.5767	57.67%
Androgen receptor binding	+	0.5750	57.50%
Thyroid receptor binding	+	0.6950	69.50%
Glucocorticoid receptor binding	+	0.6959	69.59%
Aromatase binding	+	0.6173	61.73%
PPAR gamma	-	0.6393	63.93%
Honey bee toxicity	-	0.8090	80.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	94.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.69%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.27%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.99%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.55%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.94%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.98%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46930119
• LOTUS: LTS0130459
• wikiData: Q77508494