(17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-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: 6d494eff-7ca8-41ca-9c1d-d29fa7364240
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > Pyranoxanthones
• IUPAC Name: (17S)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-enyl)-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(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)CC5C6=C4C(=CC(=C6OC5(C)C)O)O)O)C=CC(O2)(C)C)C
• SMILES (Isomeric): CC(=CCC1=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
• InChI: InChI=1S/C30H30O7/c1-13(2)7-8-15-25-14(9-10-29(3,4)36-25)23(33)22-24(34)16-11-17-20-21(27(16)35-26(15)22)18(31)12-19(32)28(20)37-30(17,5)6/h7,9-10,12,17,31-33H,8,11H2,1-6H3/t17-/m0/s1
• InChI Key: CYONWSIQFYQFOS-KRWDZBQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₀O₇
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.19915329 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 6.00

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	99.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.54%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	98.10%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.80%	89.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.49%	85.30%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.07%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.74%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	90.44%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.32%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.31%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.30%	91.38%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.60%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	84.09%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.06%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.58%	80.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.57%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.40%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.57%	96.90%

Plants that contains it

• Artocarpus chama
• Artocarpus heterophyllus
• Artocarpus integer
• Artocarpus styracifolius
• Artocarpus tonkinensis

Cross-Links

• PubChem: 163084071
• LOTUS: LTS0177453
• wikiData: Q104972443