(1S,11aS)-1,5-dihydroxy-8,8,11a-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7,7a,9,10,11-hexahydro-1H-naphtho[1,2-e][2]benzofuran-3-one

Details

• Internal ID: 62d6900e-070d-40f4-8f8c-3b43d68f3b16
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1S,11aS)-1,5-dihydroxy-8,8,11a-trimethyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,7,7a,9,10,11-hexahydro-1H-naphtho[1,2-e][2]benzofuran-3-one
• SMILES (Canonical): CC1(CCCC2(C1CCC3=C2C4=C(C(=C3O)COC5C(C(C(C(O5)CO)O)O)O)C(=O)OC4O)C)C
• SMILES (Isomeric): C[C@]12CCCC(C1CCC3=C2C4=C(C(=C3O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O[C@@H]4O)(C)C
• InChI: InChI=1S/C26H36O10/c1-25(2)7-4-8-26(3)14(25)6-5-11-17(26)16-15(22(32)36-23(16)33)12(18(11)28)10-34-24-21(31)20(30)19(29)13(9-27)35-24/h13-14,19-21,23-24,27-31,33H,4-10H2,1-3H3/t13-,14?,19-,20+,21-,23+,24-,26+/m1/s1
• InChI Key: BCAWGVNASXCLLE-RQPHTEGBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₀
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.23084734 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 2.00

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	99.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.69%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.59%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	92.53%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.06%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	90.52%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	90.00%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.98%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.87%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.15%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.05%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.90%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.93%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.89%	90.08%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.63%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.10%	96.21%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	84.24%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.27%	94.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.80%	82.38%
CHEMBL259	P32245	Melanocortin receptor 4	81.76%	95.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.22%	97.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.66%	96.37%
CHEMBL237	P41145	Kappa opioid receptor	80.55%	98.10%

Plants that contains it

• Betonica officinalis

Cross-Links

• PubChem: 101998023
• LOTUS: LTS0161343
• wikiData: Q104923193