(1S,4R,7S,10S,13S,16S,23S,24R,31S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29,31-heptamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,26,32-tetraene-2,5,8,11,14,30-hexone

Details

• Internal ID: 6cb0b1c6-899f-4ac6-9737-1ff24ec4cb20
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (1S,4R,7S,10S,13S,16S,23S,24R,31S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29,31-heptamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,26,32-tetraene-2,5,8,11,14,30-hexone
• SMILES (Canonical): CC1C2C(CC=C1CC3C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(CC4=CC=C(O2)C=C4)C(=O)N3C)C)C)CC5=CC=C(C=C5)OC)C)C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@@H](CC=C1C[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H](CC4=CC=C(O2)C=C4)C(=O)N3C)C)C)CC5=CC=C(C=C5)OC)C)C)C)O
• InChI: InChI=1S/C41H54N6O9/c1-22-28-13-18-34(48)35(22)56-30-16-11-27(12-17-30)20-33-41(54)46(6)32(21-28)38(51)42-23(2)36(49)43-24(3)39(52)45(5)31(19-26-9-14-29(55-8)15-10-26)37(50)44-25(4)40(53)47(33)7/h9-17,22-25,31-35,48H,18-21H2,1-8H3,(H,42,51)(H,43,49)(H,44,50)/t22-,23+,24-,25-,31-,32-,33-,34+,35-/m0/s1
• InChI Key: AANYCZJQDXRDFH-HNKRGHSRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₄N₆O₉
• Molecular Weight: 774.90 g/mol
• Exact Mass: 774.39522732 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 2.30

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	99.00%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.89%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.86%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.35%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.61%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.16%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.09%	90.00%
CHEMBL1902	P62942	FK506-binding protein 1A	89.99%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.64%	97.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.63%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.87%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.78%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.55%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.80%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.73%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.10%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.89%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.98%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.88%	93.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.13%	94.66%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.02%	98.00%

Plants that contains it

• Rubia yunnanensis

Cross-Links

• PubChem: 102265710
• LOTUS: LTS0045099
• wikiData: Q104908233