7-(2-Hydroxyethyl)-9a-methyl-3-octanoyl-6-prop-1-enylfuro[3,2-g]isoquinoline-2,9-dione

Details

• Internal ID: 74f8e63a-b3ee-42e9-984a-608f8e94f6aa
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: 7-(2-hydroxyethyl)-9a-methyl-3-octanoyl-6-prop-1-enylfuro[3,2-g]isoquinoline-2,9-dione
• InChI: InChI=1S/C25H31NO5/c1-4-6-7-8-9-11-21(28)22-20-15-17-14-18(10-5-2)26(12-13-27)16-19(17)23(29)25(20,3)31-24(22)30/h5,10,14-16,27H,4,6-9,11-13H2,1-3H3
• InChI Key: NNVANSMEQBWXHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁NO₅
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.22022309 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9168	91.68%
Caco-2	+	0.5649	56.49%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5638	56.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7415	74.15%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9468	94.68%
P-glycoprotein inhibitior	+	0.7659	76.59%
P-glycoprotein substrate	+	0.6090	60.90%
CYP3A4 substrate	+	0.6500	65.00%
CYP2C9 substrate	-	0.5998	59.98%
CYP2D6 substrate	-	0.8886	88.86%
CYP3A4 inhibition	+	0.5311	53.11%
CYP2C9 inhibition	-	0.9173	91.73%
CYP2C19 inhibition	-	0.8669	86.69%
CYP2D6 inhibition	-	0.8271	82.71%
CYP1A2 inhibition	-	0.8020	80.20%
CYP2C8 inhibition	+	0.5287	52.87%
CYP inhibitory promiscuity	-	0.8375	83.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4944	49.44%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9468	94.68%
Skin irritation	-	0.6961	69.61%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7800	78.00%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5383	53.83%
skin sensitisation	-	0.8468	84.68%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6406	64.06%
Acute Oral Toxicity (c)	III	0.6387	63.87%
Estrogen receptor binding	+	0.7490	74.90%
Androgen receptor binding	+	0.7164	71.64%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7342	73.42%
Aromatase binding	+	0.7601	76.01%
PPAR gamma	+	0.6282	62.82%
Honey bee toxicity	-	0.9047	90.47%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6308	63.08%
Fish aquatic toxicity	+	0.8399	83.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.23%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.52%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	92.30%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.95%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.39%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.07%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.54%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.28%	92.86%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.38%	92.08%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.21%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163043805
• LOTUS: LTS0207169
• wikiData: Q105182331