9-Acetylplatynecine

Details

• Internal ID: dde65e60-2c15-406e-87c0-ec943995fe33
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1CCN2C1C(CC2)O
• SMILES (Isomeric): CC(=O)OC[C@H]1CCN2C1[C@@H](CC2)O
• InChI: InChI=1S/C10H17NO3/c1-7(12)14-6-8-2-4-11-5-3-9(13)10(8)11/h8-10,13H,2-6H2,1H3/t8-,9-,10?/m1/s1
• InChI Key: WUMANOURGAZXKZ-MGRQHWMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₃
• Molecular Weight: 199.25 g/mol
• Exact Mass: 199.12084340 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.00
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• WUMANOURGAZXKZ-MGRQHWMJSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.5658	56.58%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.4875	48.75%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9531	95.31%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7995	79.95%
P-glycoprotein inhibitior	-	0.9819	98.19%
P-glycoprotein substrate	-	0.7876	78.76%
CYP3A4 substrate	-	0.5197	51.97%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	+	0.3951	39.51%
CYP3A4 inhibition	-	0.9665	96.65%
CYP2C9 inhibition	-	0.9385	93.85%
CYP2C19 inhibition	-	0.9133	91.33%
CYP2D6 inhibition	-	0.8991	89.91%
CYP1A2 inhibition	-	0.7176	71.76%
CYP2C8 inhibition	-	0.9784	97.84%
CYP inhibitory promiscuity	-	0.9664	96.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5966	59.66%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.7350	73.50%
Skin irritation	-	0.7295	72.95%
Skin corrosion	-	0.8489	84.89%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5893	58.93%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8772	87.72%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5687	56.87%
Acute Oral Toxicity (c)	III	0.6698	66.98%
Estrogen receptor binding	-	0.8906	89.06%
Androgen receptor binding	-	0.8074	80.74%
Thyroid receptor binding	-	0.7585	75.85%
Glucocorticoid receptor binding	-	0.6813	68.13%
Aromatase binding	-	0.8477	84.77%
PPAR gamma	-	0.8624	86.24%
Honey bee toxicity	-	0.9133	91.33%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	-	0.8694	86.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.18%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.06%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.15%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.33%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.12%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.68%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.34%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.35%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.12%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.93%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.97%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 91749425
• LOTUS: LTS0247408
• wikiData: Q104375218