Strongylophorine-8

Details

• Internal ID: 06488023-6330-45f1-a704-c47ec38f968a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (1S,2S,5S,6S,7R,10R,11S)-6-[(2,5-dihydroxyphenyl)methyl]-5-hydroxy-5,7,11-trimethyl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadecan-12-one
• SMILES (Canonical): CC12CCC3C4(CCCC3(C1CCC(C2CC5=C(C=CC(=C5)O)O)(C)O)COC4=O)C
• SMILES (Isomeric): C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]([C@H]2CC5=C(C=CC(=C5)O)O)(C)O)COC4=O)C
• InChI: InChI=1S/C26H36O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-21,27-28,30H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1
• InChI Key: PRLHXGOJZIVTIS-VRRJBYJJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₅
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.25627424 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.90

Synonyms

• CHEMBL388381
• BDBM50115389

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	21200 nM	IC50	PMID: 26253631

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.03%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.62%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.45%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.34%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.20%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.94%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.42%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.53%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.42%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.34%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	83.26%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.11%	92.94%

Plants that contains it

• Stephania pierrei

Cross-Links

• PubChem: 14564373
• NPASS: NPC279463
• ChEMBL: CHEMBL388381
• LOTUS: LTS0137195
• wikiData: Q105213799