CID 495416

Details

• Internal ID: c0f6a30f-a6eb-4d9f-944f-14aeb2a52f7e
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
• SMILES (Canonical): CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5CC6C7(O6)CC=CC(=O)C7(C5CC4)C
• SMILES (Isomeric): CC(C1CC2(C(O2)(C(O1)O)C)C)C3=CC4=C(C=C3)C5CC6C7(O6)CC=CC(=O)C7(C5CC4)C
• InChI: InChI=1S/C28H34O5/c1-15(21-14-25(2)27(4,33-25)24(30)31-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(32-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30H,8,10-11,13-14H2,1-4H3
• InChI Key: CPHPTFZOHUSPRV-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₅
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.24062418 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 3.50

Synonyms

• NSC654207
• 1-(5-hydroxy-1,6-dimethyl-4,7-dioxabicyclo[4.1.0]heptan-3-yl)ethyl-methyl-[?]one
• 15-[1-(2-Hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-2-methyl-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
• 2,3-Anhydro-6-(12b-methyl-1-oxo-1,5a,6,6a,11,12,12a,12b-octahydro-4H-chryseno[6a,6-b]oxiren-9-yl)-4,6,7-trideoxy-2,3-dimethylheptopyranose

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.15%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.88%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.83%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.94%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.32%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	89.84%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.75%	85.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.78%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.09%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.73%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	87.06%	95.93%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.27%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.98%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.31%	99.23%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.81%	92.50%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.57%	93.40%
CHEMBL4208	P20618	Proteasome component C5	83.52%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.51%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.31%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.18%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	82.76%	91.19%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.74%	93.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.66%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.05%	93.03%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.00%	90.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.65%	91.03%

Plants that contains it

• Salpichroa origanifolia

Cross-Links

• PubChem: 495416
• LOTUS: LTS0241214
• wikiData: Q104967545