7-Propionylintermedine

Details

• Internal ID: 9119719f-d873-4954-872b-ffa4bd08c95c
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(7R,8R)-7-propanoyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• SMILES (Canonical): CCC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)O)O
• SMILES (Isomeric): CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O
• InChI: InChI=1S/C18H29NO6/c1-5-15(21)25-14-7-9-19-8-6-13(16(14)19)10-24-17(22)18(23,11(2)3)12(4)20/h6,11-12,14,16,20,23H,5,7-10H2,1-4H3/t12-,14+,16+,18-/m0/s1
• InChI Key: IZSHTSKFQLDPDL-VYOUMLOHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₆
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.19948764 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• IZSHTSKFQLDPDL-VYOUMLOHSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7948	79.48%
Caco-2	+	0.5778	57.78%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7280	72.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6000	60.00%
P-glycoprotein inhibitior	-	0.8472	84.72%
P-glycoprotein substrate	+	0.5996	59.96%
CYP3A4 substrate	+	0.6049	60.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7370	73.70%
CYP3A4 inhibition	-	0.9630	96.30%
CYP2C9 inhibition	-	0.8714	87.14%
CYP2C19 inhibition	-	0.8627	86.27%
CYP2D6 inhibition	-	0.7738	77.38%
CYP1A2 inhibition	-	0.8544	85.44%
CYP2C8 inhibition	-	0.6886	68.86%
CYP inhibitory promiscuity	-	0.9377	93.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.7270	72.70%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9525	95.25%
Skin irritation	-	0.7483	74.83%
Skin corrosion	-	0.9178	91.78%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7031	70.31%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.9625	96.25%
skin sensitisation	-	0.8059	80.59%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.5921	59.21%
Acute Oral Toxicity (c)	II	0.5743	57.43%
Estrogen receptor binding	-	0.6512	65.12%
Androgen receptor binding	-	0.5186	51.86%
Thyroid receptor binding	-	0.5380	53.80%
Glucocorticoid receptor binding	+	0.5782	57.82%
Aromatase binding	-	0.6390	63.90%
PPAR gamma	-	0.6841	68.41%
Honey bee toxicity	-	0.8841	88.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.3801	38.01%

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	99.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.91%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.95%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.26%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.36%	94.97%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.98%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%

Plants that contains it

• Pulmonaria obscura

Cross-Links

• PubChem: 91751316
• LOTUS: LTS0242820
• wikiData: Q104393091