Tetrocarcin B

Details

• Internal ID: b44a6de5-5cdd-4890-9951-f95da1ca5475
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: [(2S,3S,4R,6R)-4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-3-yl]oxy-6-[[(5S,6R,9S,11Z,13S,16S,18S,20S,21R,22S)-3-formyl-5,23-dihydroxy-9-[(2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C61H86N2O22/c1-27-13-16-43(82-48-24-59(10,63(73)74)54(34(8)79-48)62-58(72)75-12)28(2)18-40-41(66)19-36(25-64)23-61(40)56(70)49(57(71)85-61)55(69)60(11)39(27)15-14-38-50(60)29(3)17-30(4)52(38)84-47-22-45(53(33(7)78-47)80-35(9)65)81-37-20-44(31(5)76-26-37)83-46-21-42(67)51(68)32(6)77-46/h13-15,18-19,25,29-34,37-48,50-54,66-69H,16-17,20-24,26H2,1-12H3,(H,62,72)/b27-13-,28-18?,55-49?/t29-,30-,31?,32?,33-,34+,37?,38-,39-,40+,41-,42?,43-,44?,45+,46?,47-,48-,50+,51?,52?,53-,54-,59-,60+,61?/m0/s1
• InChI Key: VTKZSPDLXGUJCG-COUSUYLLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₆N₂O₂₂
• Molecular Weight: 1199.30 g/mol
• Exact Mass: 1198.56722238 g/mol
• Topological Polar Surface Area (TPSA): 326.00 Ų
• XlogP: 4.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.20%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.43%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.37%	91.07%
CHEMBL5028	O14672	ADAM10	90.67%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.53%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	89.53%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.98%	85.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.70%	94.08%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.85%	97.53%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.68%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.09%	95.64%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.98%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.56%	96.90%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.12%	97.33%
CHEMBL4208	P20618	Proteasome component C5	82.92%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.56%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.32%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.58%	90.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.55%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.34%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.18%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589332
• LOTUS: LTS0044157
• wikiData: Q105292815