Cinobufagin

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	f26867c4-b5ab-4081-ae18-103efa242349
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name	[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
SMILES (Canonical)	CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C)C)C6=COC(=O)C=C6
SMILES (Isomeric)	CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C)C)C6=COC(=O)C=C6
InChI	InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
InChI Key	SCULJPGYOQQXTK-OLRINKBESA-N
Popularity	306 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₆H₃₄O₆
Molecular Weight	442.50 g/mol
Exact Mass	442.23553880 g/mol
Topological Polar Surface Area (TPSA)	85.40 Å²
XlogP	3.30

Synonyms

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470-37-1

Cinobufagine

Cino-bufagin

T9PSN4R8IR

NSC-90325

[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

DTXSID701026953

Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3-beta,5-beta,15-beta,16-beta)-

((1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-5-yl) acetate

RefChem:126286

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.88%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.85%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.93%	93.04%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.41%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.49%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.05%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.43%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.23%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.44%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.97%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.73%	89.00%

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.

Artemisia oranensis

Aruncus dioicus

Buxus sempervirens

Goniocheton lenticellatus

Hesperocyparis macrocarpa

Isocoma veneta

Kochia trichophylla

Leuzea carthamoides

Petchia madagascariensis

Piper kadsura

Potentilla multifida

Psephellus trinervius