CID 102066676

Details

• Internal ID: f14ea9af-52b1-43b9-8760-b5370566f1ad
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2(C(C3C1(C4(CCC3)CO4)COC(=O)C)(C(CC5(O2)CC(=O)OC5)O)C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C[C@]2([C@@]([C@@H]3[C@@]1([C@]4(CCC3)CO4)COC(=O)C)([C@H](C[C@]5(O2)CC(=O)OC5)O)C)C
• InChI: InChI=1S/C27H38O9/c1-6-16(2)22(31)35-20-11-23(4)24(5,19(29)10-25(36-23)12-21(30)33-13-25)18-8-7-9-26(14-34-26)27(18,20)15-32-17(3)28/h6,18-20,29H,7-15H2,1-5H3/b16-6+/t18-,19+,20+,23+,24+,25+,26+,27+/m1/s1
• InChI Key: GLMSILQFAKZQCG-NYDLLHHLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₉
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25158279 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.34%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.69%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.64%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.33%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.30%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.00%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.37%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.27%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.29%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.56%	92.62%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.99%	93.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.70%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.16%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.10%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	81.37%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.18%	95.71%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.56%	91.65%
CHEMBL1871	P10275	Androgen Receptor	80.19%	96.43%

Plants that contains it

• Scutellaria alpina

Cross-Links

• PubChem: 102066676
• LOTUS: LTS0213360
• wikiData: Q105011088