Hemerocallisamine VI

Details

• Internal ID: 3e8ce738-d393-4eb1-ae11-cde89a0a2f99
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one
• SMILES (Canonical): C1C=C2COC3CC(C(=O)N3C2O1)O
• SMILES (Isomeric): C1C=C2COC3CC(C(=O)N3C2O1)O
• InChI: InChI=1S/C9H11NO4/c11-6-3-7-10(8(6)12)9-5(4-14-7)1-2-13-9/h1,6-7,9,11H,2-4H2
• InChI Key: JQWXEAIVVRFMLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO₄
• Molecular Weight: 197.19 g/mol
• Exact Mass: 197.06880783 g/mol
• Topological Polar Surface Area (TPSA): 59.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.78
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6578	65.78%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6621	66.21%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8663	86.63%
P-glycoprotein inhibitior	-	0.9737	97.37%
P-glycoprotein substrate	-	0.9169	91.69%
CYP3A4 substrate	-	0.5464	54.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7992	79.92%
CYP3A4 inhibition	-	0.9806	98.06%
CYP2C9 inhibition	-	0.9173	91.73%
CYP2C19 inhibition	-	0.9157	91.57%
CYP2D6 inhibition	-	0.9375	93.75%
CYP1A2 inhibition	-	0.7787	77.87%
CYP2C8 inhibition	-	0.9650	96.50%
CYP inhibitory promiscuity	-	0.9706	97.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5309	53.09%
Eye corrosion	-	0.9775	97.75%
Eye irritation	+	0.7331	73.31%
Skin irritation	-	0.7444	74.44%
Skin corrosion	-	0.9149	91.49%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8077	80.77%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.8448	84.48%
skin sensitisation	-	0.8597	85.97%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.6668	66.68%
Acute Oral Toxicity (c)	III	0.5206	52.06%
Estrogen receptor binding	-	0.7455	74.55%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5748	57.48%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8067	80.67%
PPAR gamma	-	0.6057	60.57%
Honey bee toxicity	-	0.8509	85.09%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.7612	76.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1978	P11511	Cytochrome P450 19A1	93.26%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.42%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.61%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.35%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.58%	100.00%

Plants that contains it

• Hemerocallis fulva

Cross-Links

• PubChem: 85085459
• LOTUS: LTS0256412
• wikiData: Q105133729