Tetrapetalone D

Details

• Internal ID: a8c7e8db-46d2-4b3a-9027-ab18eab236d3
• Taxonomy: Organoheterocyclic compounds > Azepines
• IUPAC Name: 1-[(4R,9S,10R,11S,16S)-4,16-dihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-3,5,14-trioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),7,12-trien-6-yl]ethyl acetate
• SMILES (Canonical): CC1C2C(=CC3(C(=O)C(C(=O)N3C4=CC(=O)C=C(C24O)C1OC5CCC(C(O5)C)O)(C)O)C(C)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1[C@H]2C(=CC3(C(=O)[C@@](C(=O)N3C4=CC(=O)C=C([C@@]24O)[C@H]1O[C@H]5CC[C@H]([C@H](O5)C)O)(C)O)C(C)OC(=O)C)C
• InChI: InChI=1S/C28H35NO10/c1-12-11-27(15(4)38-16(5)30)24(33)26(6,35)25(34)29(27)20-10-17(31)9-18-23(13(2)22(12)28(18,20)36)39-21-8-7-19(32)14(3)37-21/h9-11,13-15,19,21-23,32,35-36H,7-8H2,1-6H3/t13-,14-,15?,19-,21+,22-,23+,26-,27?,28+/m1/s1
• InChI Key: UYFGBRLWACYIFF-NWHUMWNPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₅NO₁₀
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.22609631 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: -0.90

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	98.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.48%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.05%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.76%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.47%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.50%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.03%	99.23%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	88.06%	92.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.12%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.09%	91.19%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.40%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.01%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL1871	P10275	Androgen Receptor	83.40%	96.43%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.57%	93.40%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.34%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.14%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587300
• LOTUS: LTS0128500
• wikiData: Q77562403