(4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione

Details

• Internal ID: 0e8c6878-d4ff-47fe-a2e5-db3affa88bf9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione
• SMILES (Canonical): CC(C)C1C2C(C(C(=O)C(C2(OC3=C(C(=C4C(C5=C(C(C(=O)C(C5=O)(C)C)(C)C)OC4=C13)C(C)C)O)C(=O)C(C)C)O)(C)C)(C)C)O
• SMILES (Isomeric): CC(C)[C@H]1[C@@H]2C(C(C(=O)C([C@]2(OC3=C(C(=C4[C@H](C5=C(C(C(=O)C(C5=O)(C)C)(C)C)OC4=C13)C(C)C)O)C(=O)C(C)C)O)(C)C)(C)C)O
• InChI: InChI=1S/C38H52O9/c1-15(2)18-20-26(40)23(25(39)17(5)6)28-21(27(20)46-31-22(18)29(41)34(7,8)32(43)36(31,11)12)19(16(3)4)24-30(42)35(9,10)33(44)37(13,14)38(24,45)47-28/h15-19,24,30,40,42,45H,1-14H3/t18-,19-,24-,30?,38+/m1/s1
• InChI Key: MHILVBADXLEDOF-HIYQAEMOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₉
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.36113323 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 6.70

Synonyms

• (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno(2,3-a)xanthene-3,9,11-trione
• (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione
• RefChem:160502
• 126221-82-7
• CHEMBL444217
• SCHEMBL29621526

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	97.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.34%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.56%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	95.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.04%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	87.33%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.09%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.64%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	85.82%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.01%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.65%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.51%	92.78%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.47%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	80.12%	91.19%

Plants that contains it

• Corymbia scabrida

Cross-Links

• PubChem: 44587063
• NPASS: NPC473509
• ChEMBL: CHEMBL444217
• LOTUS: LTS0250589
• wikiData: Q105163827