CID 101681759

Details

• Internal ID: 35b487bb-f390-4712-95ea-32726e695611
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• SMILES (Canonical): CC(=O)OCC12C(CCCC13CO3)C4(C(CC5(CC(=O)OC5)OC4(CC2OC(=O)C6=CC=CC=C6)C)OC(=O)C)C
• SMILES (Isomeric): CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@]4([C@H](C[C@@]5(CC(=O)OC5)O[C@]4(C[C@@H]2OC(=O)C6=CC=CC=C6)C)OC(=O)C)C
• InChI: InChI=1S/C31H38O10/c1-19(32)36-18-31-22(11-8-12-30(31)17-38-30)28(4)23(39-20(2)33)14-29(15-25(34)37-16-29)41-27(28,3)13-24(31)40-26(35)21-9-6-5-7-10-21/h5-7,9-10,22-24H,8,11-18H2,1-4H3/t22-,23+,24+,27+,28+,29+,30+,31+/m1/s1
• InChI Key: LSFZDBKRSZASHD-SNTOHGKQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₀
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.24649740 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 3.10

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.62%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.22%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.96%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.04%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	91.92%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	90.38%	91.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.74%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.15%	94.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.74%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.37%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.49%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.24%	93.04%
CHEMBL5028	O14672	ADAM10	86.01%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.13%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.29%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.42%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.29%	100.00%

Plants that contains it

• Scutellaria alpina

Cross-Links

• PubChem: 101681759
• LOTUS: LTS0060506
• wikiData: Q105156496