(1R,2S,3S,5R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-3,9,23-trihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosa-6,14-dien-4-one

Details

• Internal ID: 05d1f138-38c5-449d-b83e-8af28b7fddde
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2S,3S,5R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-3,9,23-trihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacosa-6,14-dien-4-one
• SMILES (Canonical): CC1CC(C2(C(O1)OC3C=C4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CC=C7C8=CC(=O)OC8)O)C)O)O)OC
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C=C4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC=C7C8=CC(=O)OC8)O)C)O)O)OC
• InChI: InChI=1S/C30H36O11/c1-13-7-20(36-4)30(35)25(38-13)39-17-9-15-10-19-29(41-19)23(26(15,2)11-18(17)40-30)22(32)24(33)27(3)16(5-6-28(27,29)34)14-8-21(31)37-12-14/h5,8-9,13,17-20,22-23,25,32,34-35H,6-7,10-12H2,1-4H3/t13-,17-,18-,19+,20-,22+,23-,25+,26+,27+,28-,29+,30+/m1/s1
• InChI Key: VLPOEYYEXUIWGQ-SDFPHYAWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₁
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.22576196 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: -1.20

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	97.56%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.74%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.85%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.79%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.12%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.11%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.06%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.50%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.42%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.99%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.74%	97.28%
CHEMBL1937	Q92769	Histone deacetylase 2	82.64%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.65%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.98%	99.23%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 21669960
• LOTUS: LTS0025546
• wikiData: Q105288559