[3-[8-acetyloxy-11-[(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)oxy]-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-15-yl]-4-formyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate

Details

• Internal ID: a53ec2ca-9bf0-4e68-9277-fea89b1a8e8b
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [3-[8-acetyloxy-11-[(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)oxy]-2,6,6-trimethyl-12,14,16-trioxatetracyclo[8.6.0.01,13.02,7]hexadec-9-en-15-yl]-4-formyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate
• SMILES (Canonical): CC(=O)OC1C=C(C(C2(C1C(CCC2)(C)C)C)(C=O)O)C3OC4C5(O3)C(=CC(C6C5(CCCC6(C)C)C)OC(=O)C)C(O4)OC7C(C8C(CCCC8(C9=C7COC9=O)C)(C)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1C=C(C(C2(C1C(CCC2)(C)C)C)(C=O)O)C3OC4C5(O3)C(=CC(C6C5(CCCC6(C)C)C)OC(=O)C)C(O4)OC7C(C8C(CCCC8(C9=C7COC9=O)C)(C)C)OC(=O)C
• InChI: InChI=1S/C51H70O14/c1-26(53)59-32-22-30(50(57,25-52)48(11)20-14-17-44(4,5)37(32)48)42-64-43-51(65-42)31(23-33(60-27(2)54)38-45(6,7)18-15-21-49(38,51)12)41(63-43)62-35-29-24-58-40(56)34(29)47(10)19-13-16-46(8,9)39(47)36(35)61-28(3)55/h22-23,25,32-33,35-39,41-43,57H,13-21,24H2,1-12H3
• InChI Key: YTOQPRPHVXEGPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₀O₁₄
• Molecular Weight: 907.10 g/mol
• Exact Mass: 906.47655690 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 6.50

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	97.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.34%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.95%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.42%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.19%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.82%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.13%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	85.46%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.95%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.66%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.39%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.26%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL5028	O14672	ADAM10	81.40%	97.50%

Plants that contains it

• Cinnamosma fragrans

Cross-Links

• PubChem: 73236907
• LOTUS: LTS0213766
• wikiData: Q105361785