Triangularine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	00763379-2f66-484b-890e-65c25948696a
Taxonomy	Alkaloids and derivatives
IUPAC Name	[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
SMILES (Canonical)	CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO
SMILES (Isomeric)	C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO
InChI	InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5-/t15-,16-/m1/s1
InChI Key	GOENJWUGVSLZDQ-NCLHDQKXSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₂₅NO₅
Molecular Weight	335.40 g/mol
Exact Mass	335.17327290 g/mol
Topological Polar Surface Area (TPSA)	76.10 Å²
XlogP	1.00

Synonyms

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87340-27-0

6-Angelyl-9-sarracinylretronecine

Y6S2FAL66K

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate

[(1R,7aR)-1-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2Z)-2-(hydroxymethyl)but-2-enoate

2-Butenoic acid, 2-(hydroxymethyl)-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-1H-pyrrolizin-7-yl]methyl ester, (2Z)-

UNII-Y6S2FAL66K

2-BUTENOIC ACID, 2-(HYDROXYMETHYL)-, ((1R,7AR)-2,3,5,7A-TETRAHYDRO-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-1H-PYRROLIZIN-7-YL)METHYL ESTER, (2Z)-

CHEBI:9672

SCHEMBL24102745

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.70%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.19%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.21%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.96%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.77%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.69%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.34%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.04%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Alkanna orientalis

Alkanna tinctoria

Senecio faberi

Senecio ovatus subsp. stabianus

Senecio sylvaticus

Senecio triangularis