(17S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

Details

• Internal ID: 5f056186-15b5-4187-b804-3c009e51f6a6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: (17S)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
• SMILES (Canonical): CC(=CCCC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C2C(=C(C3=C1OC4=C(C3=O)C[C@H]5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)/C)C
• InChI: InChI=1S/C35H38O7/c1-17(2)9-8-10-18(3)11-12-20-30-19(13-14-34(4,5)41-30)28(38)27-29(39)21-15-22-25-26(32(21)40-31(20)27)23(36)16-24(37)33(25)42-35(22,6)7/h9,11,13-14,16,22,36-38H,8,10,12,15H2,1-7H3/b18-11+/t22-/m0/s1
• InChI Key: QBDLPAZRIQKEQK-VLBBBODESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₈O₇
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.26175355 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 7.80

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	99.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.54%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	97.98%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.75%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.76%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	92.39%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.72%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.21%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.78%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.29%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.59%	95.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.50%	96.09%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.91%	80.96%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.06%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	82.05%	94.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.90%	80.00%

Plants that contains it

• Artocarpus integer

Cross-Links

• PubChem: 162941296
• LOTUS: LTS0131521
• wikiData: Q105217743