(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylhept-6-en-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: c370dfc1-532f-4b2c-b267-b869bde73e3b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R,5S)-2,3-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methylhept-6-en-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): CC(C(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(=C)C)O
• SMILES (Isomeric): C[C@@H]([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(=C)C)O
• InChI: InChI=1S/C29H46O7/c1-15(2)17(16(3)30)11-25(34)28(6,35)24-8-10-29(36)19-12-21(31)20-13-22(32)23(33)14-26(20,4)18(19)7-9-27(24,29)5/h12,16-18,20,22-25,30,32-36H,1,7-11,13-14H2,2-6H3/t16-,17-,18-,20-,22+,23-,24-,25+,26+,27+,28+,29+/m0/s1
• InChI Key: VEIMPAGTQSNXNE-PXSJJZGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₆O₇
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.32435380 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 1.40

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	99.41%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.38%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.44%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.98%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.94%	83.82%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.34%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.21%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.82%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.68%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.45%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.17%	97.14%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.78%	94.78%
CHEMBL1871	P10275	Androgen Receptor	88.14%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.24%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.59%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.42%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	85.06%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.62%	100.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.47%	93.99%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.14%	96.90%
CHEMBL1902	P62942	FK506-binding protein 1A	82.47%	97.05%
CHEMBL3524	P56524	Histone deacetylase 4	81.01%	92.97%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.14%	100.00%

Plants that contains it

• Ajuga decumbens

Cross-Links

• PubChem: 162957164
• LOTUS: LTS0142585
• wikiData: Q105284617