(1S,4R,5S,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one

Details

• Internal ID: e1bb01c9-15f6-4130-9aac-449634d1563a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1S,4R,5S,7S,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
• SMILES (Canonical): CC1=CC(C(C2(C1CC3C45C2C(C(C(=C)C4CC(=O)O3)O)(OC5)O)C)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)C)O)O
• InChI: InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-13,15-17,21,23-25H,2,5-7H2,1,3H3/t10-,11-,12-,13+,15-,16+,17+,18+,19+,20-/m0/s1
• InChI Key: RSGAOKBKALIZEE-RSIVDQDWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.16785316 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: -1.50

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	94.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	89.68%	97.79%
CHEMBL2581	P07339	Cathepsin D	88.21%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.81%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.63%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.88%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.96%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.34%	94.45%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 44375396
• NPASS: NPC472534
• ChEMBL: CHEMBL349383
• LOTUS: LTS0155013
• wikiData: Q105244625