[(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate

Details

• Internal ID: 0ee40267-8932-46eb-8b88-bd62bd4a9174
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
• IUPAC Name: [(1S,3R,8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-4-[(3R,4S)-4-hydroxy-4-methyl-5-oxooxolan-3-yl]butan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• SMILES (Canonical): CC(=O)OC1CC(CC2=CCC3C4CCC(C4(CCC3C12C)C)C(C)(C(CC5COC(=O)C5(C)O)O)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H](CC2=CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@@]12C)C)[C@](C)([C@@H](C[C@@H]5COC(=O)[C@@]5(C)O)O)O)O
• InChI: InChI=1S/C30H46O8/c1-16(31)38-25-14-19(32)12-17-6-7-20-21-8-9-23(27(21,2)11-10-22(20)28(17,25)3)30(5,36)24(33)13-18-15-37-26(34)29(18,4)35/h6,18-25,32-33,35-36H,7-15H2,1-5H3/t18-,19-,20+,21+,22+,23+,24-,25+,27+,28+,29+,30-/m1/s1
• InChI Key: JTTNXCPQWKBGNX-LGYDJDRTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₈
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.31926842 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.52%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.94%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.35%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.10%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.65%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.08%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.20%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.18%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.94%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.89%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.15%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.53%	90.93%
CHEMBL204	P00734	Thrombin	85.60%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	85.54%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	85.38%	91.19%
CHEMBL5028	O14672	ADAM10	84.06%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.87%	97.28%
CHEMBL1871	P10275	Androgen Receptor	81.53%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.52%	93.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.75%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.33%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.13%	94.00%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 101482734
• LOTUS: LTS0211601
• wikiData: Q105134990