Tetromycin 1

Details

• Internal ID: 744c3986-e4d3-41bf-a21b-b9715309873d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (7Z,11Z)-17-[3,4-dihydroxy-5-[(2-hydroxy-4-methoxy-6-methylbenzoyl)amino]-4,6-dimethyloxan-2-yl]oxy-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid
• SMILES (Canonical): CC1CC2C(CC(=CC2C3(C1C(=CCCC(=CC4(C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C(=O)O)C)C)C)C)C)OC6C(C(C(C(O6)C)NC(=O)C7=C(C=C(C=C7C)OC)O)(C)O)O
• SMILES (Isomeric): CC1CC2C(CC(=CC2C3(C1/C(=C\CC/C(=C\C4(C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C(=O)O)C)/C)/C)C)C)OC6C(C(C(C(O6)C)NC(=O)C7=C(C=C(C=C7C)OC)O)(C)O)O
• InChI: InChI=1S/C50H65NO13/c1-23-13-12-14-25(3)38-27(5)18-31-33(48(38,9)40(53)37-41(54)50(64-45(37)59)21-28(6)32(44(57)58)22-47(50,8)20-23)15-24(2)16-35(31)63-46-42(55)49(10,60)39(29(7)62-46)51-43(56)36-26(4)17-30(61-11)19-34(36)52/h14-15,17,19-20,22,27-29,31,33,35,38-39,42,46,52-53,55,60H,12-13,16,18,21H2,1-11H3,(H,51,56)(H,57,58)/b23-20-,25-14-,40-37?
• InChI Key: YSGSQPQFVSCEHO-WKNPQVLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₆₅NO₁₃
• Molecular Weight: 888.00 g/mol
• Exact Mass: 887.44559113 g/mol
• Topological Polar Surface Area (TPSA): 218.00 Ų
• XlogP: 6.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.93%	91.11%
CHEMBL4208	P20618	Proteasome component C5	98.22%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.38%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.96%	92.94%
CHEMBL2243	O00519	Anandamide amidohydrolase	91.78%	97.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.75%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.73%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	91.28%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.75%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.84%	91.07%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.62%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.59%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.58%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.33%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.20%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.29%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.56%	97.36%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.85%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.42%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.07%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.20%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.62%	81.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.41%	96.21%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.90%	96.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.38%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585230
• LOTUS: LTS0058992
• wikiData: Q77386369