Javanicin C

Details

• Internal ID: d68ac455-637a-4d2c-949b-4f386a4a345e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,11,15-trimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
• SMILES (Canonical): CC12C(CC=C(C1=O)OC)CC3C4(C2C(C(C(C4CC(O3)OC)(C)O)OC)O)C
• SMILES (Isomeric): C[C@@]12[C@H](CC=C(C1=O)OC)C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@H](O3)OC)(C)O)OC)O)C
• InChI: InChI=1S/C22H34O7/c1-20-11(7-8-12(26-4)18(20)24)9-14-21(2)13(10-15(27-5)29-14)22(3,25)19(28-6)16(23)17(20)21/h8,11,13-17,19,23,25H,7,9-10H2,1-6H3/t11-,13-,14-,15+,16+,17-,19-,20+,21-,22+/m1/s1
• InChI Key: CMAMLOVJSUVTPI-FGDGJSBZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₇
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.23045342 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 1.40

Synonyms

• 126149-71-1
• DTXSID60925427
• AKOS040752167
• 18-Norpicras-2-en-1-one, 11,13-dihydroxy-2,12,16-trimethoxy-, (11alpha,12beta,16beta)-
• (1S,2R,3S,3aR,3a1R,5S,6aR,7aR,11aS,11bS)-1,3-dihydroxy-2,5,10-trimethoxy-3,3a1,11a-trimethyl-2,3,3a,3a1,4,5,6a,7,7a,8,11a,11b-dodecahydrodibenzo[de,g]chromen-11(1H)-one
• (1S,2S,7R,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,11,15-trimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
• 1,3-Dihydroxy-2,5,10-trimethoxy-3,11a,11c-trimethyl-2,3,3a,4,5,6a,7,7a,8,11a,11b,11c-dodecahydrophenanthro[10,1-bc]pyran-11(1H)-one

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	97.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.09%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.91%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.74%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.88%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.81%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.00%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.86%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.57%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.25%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.00%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.85%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.26%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.60%	91.19%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 196796
• LOTUS: LTS0198055
• wikiData: Q82899749