Geralcin A

Details

• Internal ID: 1d13895a-03b8-4734-bbaa-54d5f8da2882
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > N-substituted-N,N-diacylhydrazines > 1,2-diacyl-1-alkylhydrazines
• IUPAC Name: N-hexyl-N'-(2-hydroxyacetyl)-3-(5-oxo-2H-furan-4-yl)propanehydrazide
• InChI: InChI=1S/C15H24N2O5/c1-2-3-4-5-9-17(16-13(19)11-18)14(20)7-6-12-8-10-22-15(12)21/h8,18H,2-7,9-11H2,1H3,(H,16,19)
• InChI Key: KMBSJQMJCFPLBD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄N₂O₅
• Molecular Weight: 312.36 g/mol
• Exact Mass: 312.16852187 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• CHEMBL2047552

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6899	68.99%
Caco-2	-	0.6124	61.24%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7155	71.55%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8864	88.64%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5766	57.66%
P-glycoprotein inhibitior	-	0.9174	91.74%
P-glycoprotein substrate	-	0.6461	64.61%
CYP3A4 substrate	+	0.6007	60.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9016	90.16%
CYP3A4 inhibition	-	0.9656	96.56%
CYP2C9 inhibition	-	0.8674	86.74%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.9128	91.28%
CYP1A2 inhibition	-	0.8413	84.13%
CYP2C8 inhibition	-	0.8491	84.91%
CYP inhibitory promiscuity	-	0.9866	98.66%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4980	49.80%
Eye corrosion	-	0.9805	98.05%
Eye irritation	-	0.8516	85.16%
Skin irritation	-	0.7563	75.63%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3613	36.13%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7361	73.61%
Acute Oral Toxicity (c)	III	0.6353	63.53%
Estrogen receptor binding	-	0.7949	79.49%
Androgen receptor binding	-	0.5688	56.88%
Thyroid receptor binding	-	0.5316	53.16%
Glucocorticoid receptor binding	-	0.6559	65.59%
Aromatase binding	-	0.5897	58.97%
PPAR gamma	-	0.6920	69.20%
Honey bee toxicity	-	0.9684	96.84%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7353	73.53%
Fish aquatic toxicity	+	0.9229	92.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.07%	89.63%
CHEMBL2581	P07339	Cathepsin D	97.70%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.20%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.32%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.11%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.64%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.20%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	84.87%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	84.70%	97.79%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.97%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.84%	89.00%
CHEMBL240	Q12809	HERG	80.84%	89.76%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 59051491
• LOTUS: LTS0046124
• wikiData: Q77571806