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

Details

• Internal ID: 05e3c48b-63f6-4ab3-9b92-007a13abbc4b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione
• SMILES (Canonical): CCCCCC(=O)C1=C2C(=C3C(=C1O)C(C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)CC(C)C)C(C5C(C(C(=O)C(C5(O2)O)(C)C)(C)C)O)C(C)C
• SMILES (Isomeric): CCCCCC(=O)C1=C2C(=C3C(=C1O)[C@H](C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)CC(C)C)[C@H]([C@@H]5C(C(C(=O)C([C@]5(O2)O)(C)C)(C)C)O)C(C)C
• InChI: InChI=1S/C41H58O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,33,43,45,48H,14-18H2,1-13H3/t21-,23-,28-,33?,41+/m1/s1
• InChI Key: UCPPOTQBYGVTAX-XTYLUSIZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₈O₉
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.40808342 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 8.10

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
CHEMBL2581	P07339	Cathepsin D	99.28%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.26%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.20%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	96.55%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	96.32%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.81%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.72%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.35%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.18%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.74%	91.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.16%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.39%	90.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.59%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.05%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.20%	97.50%
CHEMBL1907	P15144	Aminopeptidase N	86.44%	93.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.44%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.74%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.57%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.04%	92.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.71%	97.29%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.70%	95.34%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.64%	92.78%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.97%	96.37%

Plants that contains it

• Corymbia scabrida

Cross-Links

• PubChem: 44587065
• NPASS: NPC473770
• ChEMBL: CHEMBL451375
• LOTUS: LTS0208100
• wikiData: Q105270050