(1R,3S,7S,10R,15R,17S,18R,21S,22R,23S,25R,29R)-23-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone

Details

• Internal ID: 3f545b0c-1e28-40af-a76b-518ae732bf53
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1R,3S,7S,10R,15R,17S,18R,21S,22R,23S,25R,29R)-23-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
• SMILES (Canonical): CC1C2C(C3C4C(CCC56CC78C(CC=C5C(=O)C4(O2)O6)C(OC7CC(=O)O8)(C)C)(C(=O)C3(C)O)C)OC1=O
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@H]([C@H]3[C@@H]4[C@@](CC[C@@]56C[C@]78[C@H](CC=C5C(=O)[C@]4(O2)O6)C(O[C@H]7CC(=O)O8)(C)C)(C(=O)[C@@]3(C)O)C)OC1=O
• InChI: InChI=1S/C29H34O10/c1-12-18-19(35-22(12)32)17-20-25(4,23(33)26(17,5)34)8-9-27-11-28-14(24(2,3)36-15(28)10-16(30)37-28)7-6-13(27)21(31)29(20,38-18)39-27/h6,12,14-15,17-20,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19+,20-,25-,26+,27-,28+,29-/m1/s1
• InChI Key: OQVDYQZQKJDATC-ZXAOTWBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₀
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.21519728 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.70

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	97.62%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.32%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.25%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.35%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.77%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.98%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.25%	98.95%

Plants that contains it

• Schisandra henryi

Cross-Links

• PubChem: 12080812
• LOTUS: LTS0138019
• wikiData: Q105197266