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

Details

• Internal ID: d6d6fad3-19b3-4990-bc34-6b549b2bdac5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,15R,17S)-17-[(2R,3R,5R)-5-ethyl-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,14,15-tetrahydroxy-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)(C1CC(C2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)O)C(C)(C)O
• SMILES (Isomeric): CC[C@H](C[C@H]([C@@](C)([C@H]1C[C@H]([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)O)C(C)(C)O
• InChI: InChI=1S/C29H48O8/c1-7-15(25(2,3)35)10-23(33)28(6,36)22-13-24(34)29(37)17-11-19(30)18-12-20(31)21(32)14-26(18,4)16(17)8-9-27(22,29)5/h11,15-16,18,20-24,31-37H,7-10,12-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,24-,26-,27-,28-,29+/m1/s1
• InChI Key: XRZKALDOZKVRIQ-MFICWJDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₈
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.33491849 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: 0.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.72%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.48%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.31%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.43%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.02%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.61%	90.17%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	90.36%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.86%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.41%	94.78%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.06%	96.61%
CHEMBL1871	P10275	Androgen Receptor	84.84%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.14%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.25%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.91%	97.14%
CHEMBL220	P22303	Acetylcholinesterase	82.11%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.68%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.94%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.57%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.18%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.04%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163106618
• LOTUS: LTS0194011
• wikiData: Q105340898