[(7R,8S,9S,10R,11R,12S,13R,14S,17R)-12-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

Details

• Internal ID: 67b903ec-d82b-40dd-99ab-7ecae5f9393f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
• IUPAC Name: [(7R,8S,9S,10R,11R,12S,13R,14S,17R)-12-acetyloxy-11-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
• SMILES (Canonical): CC(C1CCC2C1(C(C(C3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)O)OC(=O)C)C)C5CC6(C(OC(O5)(O6)C)(C)C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)OC(=O)C)O)OC(=O)C)C)[C@H]5C[C@@]6(C(O[C@](O5)(O6)C)(C)C)C
• InChI: InChI=1S/C34H48O9/c1-17(25-16-32(7)30(4,5)42-34(9,41-25)43-32)22-10-11-23-26-24(39-18(2)35)15-20-14-21(37)12-13-31(20,6)27(26)28(38)29(33(22,23)8)40-19(3)36/h12-14,17,22-29,38H,10-11,15-16H2,1-9H3/t17-,22+,23-,24+,25+,26+,27+,28+,29+,31-,32+,33+,34-/m0/s1
• InChI Key: PUOAPORQUDZMGN-RPABHGCJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₉
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.32983310 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.30

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.11%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.10%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.60%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.19%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.43%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	88.34%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.22%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.47%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.95%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.60%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.10%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.77%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.13%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.62%	94.08%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.40%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.32%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	81.99%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.47%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.93%	82.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.10%	94.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.00%	96.61%

Plants that contains it

• Petunia integrifolia

Cross-Links

• PubChem: 162856655
• LOTUS: LTS0186826
• wikiData: Q104993188