(5R,8R,9S,14R,15R,17S,21R,24S,26R,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	d26c25fe-7050-434a-99f6-b659f1099f7e
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives
IUPAC Name	(5R,8R,9S,14R,15R,17S,21R,24S,26R,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
SMILES (Canonical)	CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)O)OCC2C(=O)O3)C
SMILES (Isomeric)	C[C@@]12C[C@H]3C4(C56[C@H]1C(=O)C(O5)([C@H]7C[C@H]([C@]8(CC=CC(=O)[C@]8([C@@H]7CC[C@@]6(C(=O)O4)O)C)O)O)OC[C@@H]2C(=O)O3)C
InChI	InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16-,17+,18+,22+,23-,24?,25+,26+,27?,28?/m1/s1
InChI Key	DUGJJSWZRHBJJK-WOJZHMGFSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₈H₃₂O₁₁
Molecular Weight	544.50 g/mol
Exact Mass	544.19446183 g/mol
Topological Polar Surface Area (TPSA)	166.00 Å²
XlogP	-0.80

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

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

Targets

Top

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.66%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.48%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.38%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.02%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.61%	97.14%
CHEMBL1871	P10275	Androgen Receptor	90.15%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.10%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.62%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.03%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.53%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	83.51%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	82.41%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.66%	97.79%
CHEMBL4208	P20618	Proteasome component C5	81.25%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.66%	98.95%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.35%	96.39%

Plants that contains it

Top

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.