Phalaenopsine La

Details

• Internal ID: 9e822137-2745-4aea-ac8f-09e8508a2099
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: 1-O-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl] 4-O-methyl (2R)-2-benzyl-2-hydroxybutanedioate
• InChI: InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3/t16-,17-,20-/m1/s1
• InChI Key: DGURJYWVIFRGSZ-MBOZVWFJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇NO₅
• Molecular Weight: 361.40 g/mol
• Exact Mass: 361.18892296 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 23412-99-9
• AKOS040735259

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9545	95.45%
Caco-2	-	0.5557	55.57%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6190	61.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9033	90.33%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7776	77.76%
P-glycoprotein inhibitior	-	0.4586	45.86%
P-glycoprotein substrate	-	0.5249	52.49%
CYP3A4 substrate	+	0.5755	57.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4746	47.46%
CYP3A4 inhibition	-	0.9425	94.25%
CYP2C9 inhibition	-	0.8738	87.38%
CYP2C19 inhibition	-	0.8489	84.89%
CYP2D6 inhibition	-	0.8855	88.55%
CYP1A2 inhibition	-	0.8258	82.58%
CYP2C8 inhibition	+	0.4791	47.91%
CYP inhibitory promiscuity	-	0.9595	95.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5445	54.45%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9684	96.84%
Skin irritation	-	0.7750	77.50%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3753	37.53%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	-	0.8473	84.73%
Respiratory toxicity	+	0.9444	94.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.7588	75.88%
Acute Oral Toxicity (c)	III	0.6638	66.38%
Estrogen receptor binding	-	0.5985	59.85%
Androgen receptor binding	+	0.5243	52.43%
Thyroid receptor binding	-	0.6088	60.88%
Glucocorticoid receptor binding	+	0.5484	54.84%
Aromatase binding	-	0.4882	48.82%
PPAR gamma	-	0.6258	62.58%
Honey bee toxicity	-	0.9016	90.16%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.5844	58.44%

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	98.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.91%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.71%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.64%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.49%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.52%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.32%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.97%	97.09%
CHEMBL5028	O14672	ADAM10	84.42%	97.50%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	84.14%	92.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.07%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.36%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.30%	97.64%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.00%	93.00%

Plants that contains it

• Phalaenopsis taenialis

Cross-Links

• PubChem: 162963112
• LOTUS: LTS0063015
• wikiData: Q104979315