(2S,3S,5R,9R,10R,13R,14S,17S)-17-[(2S,3R,5S,6S)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Details

• Internal ID: 15db2a0f-1800-4600-9dee-2adef35af332
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (2S,3S,5R,9R,10R,13R,14S,17S)-17-[(2S,3R,5S,6S)-5-ethyl-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CCC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)CO
• SMILES (Isomeric): CC[C@@H](C[C@H]([C@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)C)O)O)O)[C@H](C)CO
• InChI: InChI=1S/C29H48O7/c1-6-17(16(2)15-30)11-25(34)28(5,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,3)18(19)7-9-27(24,29)4/h12,16-18,20,22-25,30,32-36H,6-11,13-15H2,1-5H3/t16-,17+,18+,20+,22+,23+,24+,25-,26-,27-,28+,29-/m1/s1
• InChI Key: GTRXMTZSWNWUAX-GLRBWHBYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₇
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.34000387 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 1.60

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	99.66%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.75%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.30%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.59%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.58%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.91%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.05%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	88.22%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.72%	94.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.76%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.60%	97.14%
CHEMBL1977	P11473	Vitamin D receptor	85.21%	99.43%
CHEMBL1871	P10275	Androgen Receptor	83.27%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.13%	96.61%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.63%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.18%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.09%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.81%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.37%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.29%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.51%	95.89%

Plants that contains it

• Cyathula capitata

Cross-Links

• PubChem: 163019839
• LOTUS: LTS0118252
• wikiData: Q105019384