Tabersonine

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	10cd2194-d1c2-4a69-94c5-7eea93c4b89b
Taxonomy	Alkaloids and derivatives > Plumeran-type alkaloids
IUPAC Name	methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES (Canonical)	CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC
SMILES (Isomeric)	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC
InChI	InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1
InChI Key	FNGGIPWAZSFKCN-ACRUOGEOSA-N
Popularity	336 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₄N₂O₂
Molecular Weight	336.40 g/mol
Exact Mass	336.183778013 g/mol
Topological Polar Surface Area (TPSA)	41.60 Å²
XlogP	3.40

Synonyms

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4429-63-4

Tabersonin

(-)-Tabersonine

MN955K48NB

CHEBI:16776

Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5alpha,12beta,19alpha)-

(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester

methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate

methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate

Methyl (3aR,3a1S,10bR)-3a-ethyl-3a,3a1,4,6,11,12-hexahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate

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	99.39%	96.09%
CHEMBL4208	P20618	Proteasome component C5	95.71%	90.00%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.28%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.89%	91.11%
CHEMBL240	Q12809	HERG	91.82%	89.76%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.14%	85.14%
CHEMBL230	P35354	Cyclooxygenase-2	90.62%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.36%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.45%	91.07%
CHEMBL5028	O14672	ADAM10	83.32%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.76%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.50%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.12%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.05%	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.

Alstonia mairei

Alstonia yunnanensis

Amsonia elliptica

Amsonia tabernaemontana

Amsonia tomentosa

Catharanthus roseus

Catharanthus trichophyllus

Melodinus fusiformis

Rauvolfia serpentina

Tabernaemontana alternifolia

Tabernaemontana catharinensis

Tabernaemontana citrifolia