[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

Details

• Internal ID: ce33da2c-47a0-4d8e-9c45-5c0f03e4f489
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES (Canonical): CC1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OCC34CCC(C56C3C(C(C5N=C4)(C7(CC(C8CC6C7C8OC)OC)O)O)OC)OC
• SMILES (Isomeric): C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@]([C@H]5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC)OC)O)O)OC)OC
• InChI: InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31-,32-,33+,34-,35+/m0/s1
• InChI Key: ZXTOPWJFZABXSX-JVBPJWSTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄N₂O₁₀
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.29959560 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: -0.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.38%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.75%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.58%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.48%	88.42%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.96%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.59%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.41%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.43%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.87%	97.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.83%	92.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.79%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.53%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.75%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.31%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.17%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.36%	95.50%

Plants that contains it

• Delphinium menziesii
• Delphinium nuttallianum
• Delphinium semibarbatum
• Delphinium yunnanense

Cross-Links

• PubChem: 101631699
• LOTUS: LTS0052994
• wikiData: Q104399127