[(1R,2S,4S,6R,7S,8R,10R,11R,13S,15R,19R,22S,24R)-13,24-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-11-yl] acetate

Details

• Internal ID: 8f2bfeca-3fc4-4cbe-9ef5-f45acb52aa1a
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: [(1R,2S,4S,6R,7S,8R,10R,11R,13S,15R,19R,22S,24R)-13,24-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-11-yl] acetate
• SMILES (Canonical): CC1C2CC3C4(C2(C(CC5(C4C(CC6C(OC7C6(C5)OC(=O)C7)(C)C)O)O)OC(=O)C)OC1C8C=C(C(=O)O8)C)O3
• SMILES (Isomeric): C[C@H]1[C@H]2C[C@H]3[C@@]4([C@@]2([C@@H](C[C@]5([C@H]4[C@@H](C[C@@H]6[C@]7(C5)[C@@H](CC(=O)O7)OC6(C)C)O)O)OC(=O)C)O[C@H]1[C@@H]8C=C(C(=O)O8)C)O3
• InChI: InChI=1S/C30H38O11/c1-12-6-17(37-25(12)34)23-13(2)15-7-20-30(39-20)24-16(32)8-18-26(4,5)38-19-9-22(33)40-28(18,19)11-27(24,35)10-21(36-14(3)31)29(15,30)41-23/h6,13,15-21,23-24,32,35H,7-11H2,1-5H3/t13-,15+,16+,17-,18-,19+,20-,21+,23+,24+,27-,28+,29+,30+/m0/s1
• InChI Key: AITSKAHPYPHTKI-TVTSKHRDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₁
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.24141202 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 0.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.56%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.53%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	89.58%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.75%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.71%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.70%	97.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.61%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.45%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.72%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.29%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.84%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.07%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	81.74%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.67%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.32%	96.39%
CHEMBL4040	P28482	MAP kinase ERK2	80.29%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	80.10%	91.49%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 49850732
• LOTUS: LTS0184875
• wikiData: Q104912960