(1S,2R,7R,9S,11R,12S,13R,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

Details

• Internal ID: 9468a711-58c3-4cf2-aaf6-9a3e24dfef02
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > 5,6-epoxysteroids
• IUPAC Name: (1S,2R,7R,9S,11R,12S,13R,16S)-13-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
• SMILES (Canonical): CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC(C4C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@]2([C@](O2)([C@@H](O1)O)C)C)C3=C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]6[C@@]7([C@@]5(C(=O)C=CC7)C)O6)C)O
• InChI: InChI=1S/C28H38O6/c1-14(19-13-25(3)27(5,34-25)23(31)32-19)17-12-18(29)22-15-11-21-28(33-21)9-6-7-20(30)26(28,4)16(15)8-10-24(17,22)2/h6-7,12,14-16,18-19,21-23,29,31H,8-11,13H2,1-5H3/t14-,15+,16-,18+,19+,21-,22+,23+,24+,25-,26-,27+,28-/m0/s1
• InChI Key: YSQAQXCFSXPGGZ-YPCKZGDBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₆
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.26683893 g/mol
• Topological Polar Surface Area (TPSA): 91.80 Ų
• XlogP: 2.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.89%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.88%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.46%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.41%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.37%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.57%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	86.77%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.84%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.65%	90.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.57%	92.88%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.33%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.07%	96.77%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.95%	86.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.59%	95.38%
CHEMBL1871	P10275	Androgen Receptor	83.98%	96.43%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.73%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.36%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%

Plants that contains it

• Salpichroa origanifolia

Cross-Links

• PubChem: 162858471
• LOTUS: LTS0198156
• wikiData: Q105360550