Curtachalasin D

Details

• Internal ID: 12c8acfd-cf6b-4e93-91d1-4f0140829c06
• Taxonomy: Organoheterocyclic compounds > Piperidines > Benzylpiperidines > 2-benzylpiperidines
• IUPAC Name: (1S,7S,12R,13R,16R,17S)-5-acetyl-16-benzyl-6-hydroxy-12-methoxy-7,13,17-trimethyl-15-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,9-tetraen-14-one
• SMILES (Canonical): CC1CC2=CC3=C(C=C2C(=C1O)C(=O)C)C4C(C(C3OC)(C(=O)NC4CC5=CC=CC=C5)C)C
• SMILES (Isomeric): C[C@H]1CC2=CC3=C(C=C2C(=C1O)C(=O)C)[C@@H]4[C@@H]([C@]([C@@H]3OC)(C(=O)N[C@@H]4CC5=CC=CC=C5)C)C
• InChI: InChI=1S/C29H33NO4/c1-15-11-19-13-22-21(14-20(19)25(17(3)31)26(15)32)24-16(2)29(4,27(22)34-5)28(33)30-23(24)12-18-9-7-6-8-10-18/h6-10,13-16,23-24,27,32H,11-12H2,1-5H3,(H,30,33)/t15-,16-,23+,24-,27+,29+/m0/s1
• InChI Key: RHXNYQWMXHLUMG-JTXVQHMISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₃NO₄
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.24095853 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 4.40

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	99.33%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.18%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.19%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.61%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.61%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.92%	93.03%
CHEMBL2535	P11166	Glucose transporter	85.78%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.52%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.28%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.08%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.73%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.33%	91.19%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.33%	92.67%
CHEMBL1902	P62942	FK506-binding protein 1A	80.74%	97.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.51%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683139
• LOTUS: LTS0211871
• wikiData: Q105236680