CID 101723009

Details

• Internal ID: cbc74dec-77d3-41f1-a591-fb179e22bce4
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: (2S,3R,5S,6R)-3-hydroxy-5-(1-hydroxyethyl)-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one
• SMILES (Canonical): CC(C1(C2C(C(O1)O)(C3=C(O2)NC=C(C3=O)C4=CC=CC=C4)C)C)O
• SMILES (Isomeric): CC([C@]1([C@H]2[C@@]([C@@H](O1)O)(C3=C(O2)NC=C(C3=O)C4=CC=CC=C4)C)C)O
• InChI: InChI=1S/C19H21NO5/c1-10(21)19(3)16-18(2,17(23)25-19)13-14(22)12(9-20-15(13)24-16)11-7-5-4-6-8-11/h4-10,16-17,21,23H,1-3H3,(H,20,22)/t10?,16-,17-,18+,19+/m1/s1
• InChI Key: HKJGXZQUAMKOKS-HMCFAXLDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁NO₅
• Molecular Weight: 343.40 g/mol
• Exact Mass: 343.14197277 g/mol
• Topological Polar Surface Area (TPSA): 88.00 Ų
• XlogP: 1.50

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
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.30%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.23%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.11%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.05%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.62%	93.03%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.50%	83.10%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.65%	83.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.56%	96.47%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.09%	94.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.44%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.71%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.68%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.58%	95.50%
CHEMBL5028	O14672	ADAM10	80.45%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.09%	94.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101723009
• LOTUS: LTS0092415
• wikiData: Q77511913