Glaucarubolone

Details

• Internal ID: d13bc4d7-78a1-4f77-bc24-ddfb534a67f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
• SMILES (Canonical): CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)O
• InChI: InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1
• InChI Key: FJHVIRYYVWNHSM-FOSMHHDRSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₈
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.16276778 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -0.90

Synonyms

• 1990-01-8
• CHEBI:5372
• NSC 126764
• (1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
• Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12,15-tetrahydroxy-, (1beta,11beta,12alpha,15beta)-
• NSC-126764
• NCI60_000613
• C08764
• CHEMBL510560
• Q27106738

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	93.21%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.91%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.56%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.72%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.90%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%

Plants that contains it

• Ailanthus excelsus
• Amaroria soulameoides
• Castela peninsularis
• Castela polyandra
• Castela tortuosa
• Eurycoma harmandiana

Cross-Links

• PubChem: 441797
• LOTUS: LTS0037447
• wikiData: Q27106738