Croaegyptine

Details

• Internal ID: 311708e8-e603-4e1b-b431-059a602de24e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones
• IUPAC Name: (1S,10Z)-6-hydroxy-4,5,6,13-tetramethyl-2,8-dioxa-13-azabicyclo[8.5.1]hexadec-10-ene-3,7,16-trione
• InChI: InChI=1S/C17H25NO6/c1-10-11(2)17(3,22)16(21)23-9-12-5-7-18(4)8-6-13(14(12)19)24-15(10)20/h5,10-11,13,22H,6-9H2,1-4H3/b12-5-/t10?,11?,13-,17?/m0/s1
• InChI Key: FOABCWZGJMZLSP-VFGDNGNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₆
• Molecular Weight: 339.40 g/mol
• Exact Mass: 339.16818752 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.31
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• FOABCWZGJMZLSP-VFGDNGNNSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7577	75.77%
Caco-2	+	0.7745	77.45%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5415	54.15%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	-	0.7165	71.65%
P-glycoprotein inhibitior	-	0.7159	71.59%
P-glycoprotein substrate	-	0.6081	60.81%
CYP3A4 substrate	+	0.6019	60.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.8296	82.96%
CYP2C9 inhibition	-	0.9207	92.07%
CYP2C19 inhibition	-	0.9057	90.57%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.8419	84.19%
CYP2C8 inhibition	-	0.9691	96.91%
CYP inhibitory promiscuity	-	0.9961	99.61%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Danger	0.7509	75.09%
Eye corrosion	-	0.9782	97.82%
Eye irritation	-	0.9853	98.53%
Skin irritation	-	0.7164	71.64%
Skin corrosion	-	0.9119	91.19%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7491	74.91%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	1.0000	100.00%
skin sensitisation	-	0.8111	81.11%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7040	70.40%
Acute Oral Toxicity (c)	III	0.4843	48.43%
Estrogen receptor binding	-	0.5437	54.37%
Androgen receptor binding	+	0.5270	52.70%
Thyroid receptor binding	-	0.6478	64.78%
Glucocorticoid receptor binding	+	0.6400	64.00%
Aromatase binding	+	0.5400	54.00%
PPAR gamma	-	0.7493	74.93%
Honey bee toxicity	-	0.8989	89.89%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6476	64.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.01%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.37%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.72%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.38%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.27%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL1871	P10275	Androgen Receptor	82.79%	96.43%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.70%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.29%	92.94%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.27%	94.80%

Plants that contains it

• Crotalaria aegyptiaca

Cross-Links

• PubChem: 91753267
• LOTUS: LTS0013117
• wikiData: Q104998633