Telocinobufagin

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	756ea37b-2278-40c3-a078-440b0f9ca1df
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name	5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES (Canonical)	CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
SMILES (Isomeric)	C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI	InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1
InChI Key	PBSOJKPTQWWJJD-ZBDZJSKLSA-N
Popularity	27 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₄H₃₄O₅
Molecular Weight	402.50 g/mol
Exact Mass	402.24062418 g/mol
Topological Polar Surface Area (TPSA)	87.00 Å²
XlogP	2.50

Synonyms

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472-26-4

Telocinobufogenin

Telecinobufagin

NSC 119989

CHEBI:80908

BRN 0056287

3beta,5beta,14-trihydroxy-bufa-20,22-dienolide

4-18-00-02553 (Beilstein Handbook Reference)

5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

Telobufotoxin;Telocinobufogenin

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
CHEMBL3137262	O60341	LSD1/CoREST complex	95.53%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.06%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.76%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.08%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.11%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.08%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.36%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.01%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.19%	97.28%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

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.

Aruncus dioicus

Buxus sempervirens

Dysoxylum lenticellatum

Hesperocyparis macrocarpa

Isocoma veneta

Kochia trichophylla

Leuzea carthamoides

Petchia madagascariensis

Piper kadsura

Potentilla multifida

Psephellus trinervius

Psorothamnus spinosus