CID 5462418

Details

• Internal ID: 014d38a3-e852-46e6-923d-830dbc3efcfb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: (1S,4R,5S,8R,9R,11R,12S,13R,14R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
• SMILES (Canonical): CC12CC(C3C(C1(CCC2C4=COC(=O)C=C4)O)CCC56C3(C7CC(C5)OC(O7)(O6)C)C=O)O
• SMILES (Isomeric): C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)OC(O7)(O6)C)C=O)O
• InChI: InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23?,24-,25+,26-/m0/s1
• InChI Key: BMRNQSAXDJQXEL-FGNGNWDISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₈
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.20971797 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.60

Synonyms

• CHEBI:3199
• Q27105987
• (1S,4R,5S,8R,9R,11R,12S,13R,14R,18S)-5,11-Dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.49%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.53%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.06%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.44%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.89%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.73%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.82%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.67%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	85.61%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.57%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.71%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.10%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.42%	82.69%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.30%	94.62%

Plants that contains it

• Kalanchoe laciniata
• Kalanchoe pinnata

Cross-Links

• PubChem: 5462418
• LOTUS: LTS0085341
• wikiData: Q27105987