CID 10007675

Details

• Internal ID: e2acadf1-bb41-43a6-8143-327f1fc839b5
• 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)OC(=O)C)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)OC(=O)C)C)C
• InChI: InChI=1S/C29H40O10/c1-7-17(2)24(33)38-22-11-25(5)26(6,21(37-19(4)31)12-27(39-25)13-23(32)35-14-27)20-9-8-10-28(15-36-28)29(20,22)16-34-18(3)30/h7,20-22H,8-16H2,1-6H3/b17-7+/t20-,21+,22+,25+,26+,27+,28+,29+/m1/s1
• InChI Key: UEQXAJICBIIUPM-MNCWSJBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₁₀
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.26214747 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.60

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	94.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.90%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.46%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.30%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.38%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.33%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.87%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.82%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.30%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.64%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.56%	92.62%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.43%	91.65%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.44%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.91%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	81.42%	92.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.38%	89.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.31%	95.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.71%	92.94%

Plants that contains it

• Scutellaria alpina

Cross-Links

• PubChem: 10007675
• LOTUS: LTS0155794
• wikiData: Q104403182