22-Deoxyintegristerone A

Details

• Internal ID: a56d8f19-1b62-4ead-8bd1-95630e755704
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
• IUPAC Name: (1S,2R,3R,5R,9R,10R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4C3(C(C(C(C4)O)O)O)C)C1(CCC2C(C)(CCCC(C)(C)O)O)O
• SMILES (Isomeric): C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(CCCC(C)(C)O)O)O
• InChI: InChI=1S/C27H44O7/c1-23(2,32)9-6-10-25(4,33)20-8-12-27(34)16-13-18(28)17-14-19(29)21(30)22(31)26(17,5)15(16)7-11-24(20,27)3/h13,15,17,19-22,29-34H,6-12,14H2,1-5H3/t15-,17-,19+,20-,21+,22+,24+,25-,26+,27+/m0/s1
• InChI Key: MXVMNRFIIZOGBE-WKJDFDCFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₇
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.30870374 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 0.50

Synonyms

• CHEMBL2087149

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	98.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.16%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.16%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.84%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.49%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.04%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.08%	91.03%
CHEMBL226	P30542	Adenosine A1 receptor	89.58%	95.93%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.75%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.98%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.77%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.63%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	82.49%	97.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.49%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.29%	96.90%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.41%	93.99%
CHEMBL1871	P10275	Androgen Receptor	80.37%	96.43%

Plants that contains it

• Silene italica
• Silene nutans

Cross-Links

• PubChem: 70691108
• LOTUS: LTS0120223
• wikiData: Q104398909