Tessellatine

Details

• Internal ID: 7c5afa7e-c025-49b9-9631-54171b246790
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(C)O)(C(=O)OC1CCN2C1C(=CC2)CO)O
• SMILES (Isomeric): C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O
• InChI: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1
• InChI Key: OMMHYUSJYAJBDU-ZGFBFQLVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₅NO₅
• Molecular Weight: 299.36 g/mol
• Exact Mass: 299.17327290 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.33
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7484	74.84%
Caco-2	-	0.6685	66.85%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6942	69.42%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8751	87.51%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.5139	51.39%
CYP3A4 substrate	+	0.5437	54.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6948	69.48%
CYP3A4 inhibition	-	0.9769	97.69%
CYP2C9 inhibition	-	0.8984	89.84%
CYP2C19 inhibition	-	0.8972	89.72%
CYP2D6 inhibition	-	0.7812	78.12%
CYP1A2 inhibition	-	0.8701	87.01%
CYP2C8 inhibition	-	0.8986	89.86%
CYP inhibitory promiscuity	-	0.9368	93.68%
UGT catelyzed	-	0.7638	76.38%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.6791	67.91%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9874	98.74%
Skin irritation	-	0.7470	74.70%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7551	75.51%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.9750	97.50%
skin sensitisation	-	0.8024	80.24%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4531	45.31%
Acute Oral Toxicity (c)	II	0.5183	51.83%
Estrogen receptor binding	-	0.7727	77.27%
Androgen receptor binding	-	0.5984	59.84%
Thyroid receptor binding	+	0.6148	61.48%
Glucocorticoid receptor binding	+	0.5870	58.70%
Aromatase binding	-	0.6335	63.35%
PPAR gamma	-	0.7096	70.96%
Honey bee toxicity	-	0.9080	90.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.6956	69.56%

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	99.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.26%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.20%	94.45%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.49%	94.97%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.09%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.12%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.63%	100.00%
CHEMBL5028	O14672	ADAM10	81.34%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%

Plants that contains it

• Amsinckia douglasiana
• Amsinckia spectabilis
• Heliotropium curassavicum var. obovatum

Cross-Links

• PubChem: 101602685
• LOTUS: LTS0019414
• wikiData: Q104375798