22-(3,7-Dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

Details

• Internal ID: 3afb44ac-33f0-441b-9190-361deb64f01f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: 22-(3,7-dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
• SMILES (Canonical): CC(=CCCC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC(C5=C4C(=CC(=C5O)O)O)C(=C)C)O)C=CC(O2)(C)C)C)C
• InChI: InChI=1S/C35H38O7/c1-17(2)9-8-10-19(5)11-12-21-32-20(13-14-35(6,7)42-32)29(38)28-30(39)23-15-22(18(3)4)26-27(34(23)41-33(21)28)24(36)16-25(37)31(26)40/h9,11,13-14,16,22,36-38,40H,3,8,10,12,15H2,1-2,4-7H3
• InChI Key: RCSUVVNGRJMHQT-UHFFFAOYSA-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): 116.00 Ų
• XlogP: 8.50

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	99.98%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.98%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.95%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.81%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.52%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.40%	89.34%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.76%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.76%	95.89%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	88.71%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.10%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.82%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.59%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.59%	91.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.01%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.75%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.61%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.43%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.05%	91.19%
CHEMBL4208	P20618	Proteasome component C5	80.27%	90.00%

Plants that contains it

• Artocarpus integer

Cross-Links

• PubChem: 162865844
• LOTUS: LTS0137957
• wikiData: Q105233947