Caudatin

Details

• Internal ID: b791b53a-d60b-4888-a09d-3b8ecd4eb3b6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SMILES (Canonical): CC(C)C(=CC(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)O)C)C
• SMILES (Isomeric): CC(C)/C(=C/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@@](CC4)(C(=O)C)O)C)O)O)O)C)/C
• InChI: InChI=1S/C28H42O7/c1-16(2)17(3)13-23(31)35-22-15-21-24(5)9-8-20(30)14-19(24)7-10-27(21,33)28(34)12-11-26(32,18(4)29)25(22,28)6/h7,13,16,20-22,30,32-34H,8-12,14-15H2,1-6H3/b17-13+/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
• InChI Key: VWLXIXALPNYWFH-UXGQNDOZSA-N
• Popularity: 23 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₇
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.29305367 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.40

Synonyms

• 38395-02-7
• [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SCHEMBL2461510
• CHEMBL2023660
• DTXSID301319132
• HY-N1983
• AKOS030573701
• FS-10057
• CS-0018304

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.29%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.22%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.84%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.56%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.52%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.92%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.72%	95.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.44%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	82.31%	98.59%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.64%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.56%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%

Plants that contains it

• Araujia sericifera

Cross-Links

• PubChem: 21633059
• LOTUS: LTS0069596
• wikiData: Q105298165