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

Details

• Internal ID: a3edabcd-4c71-452d-b930-6ab6cd507639
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1S,11aS)-4-(hydroxymethyl)-8,8,11a-trimethyl-1,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6,7,7a,9,10,11-hexahydro-1H-naphtho[1,2-e][2]benzofuran-3-one
• SMILES (Canonical): CC1(CCCC2(C1CCC3=C2C4=C(C(=C3OC5C(C(C(C(O5)CO)O)O)O)CO)C(=O)OC4OC6C(C(C(C(O6)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC(C1CCC3=C2C4=C(C(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C(=O)O[C@@H]4O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C
• InChI: InChI=1S/C32H46O15/c1-31(2)7-4-8-32(3)16(31)6-5-12-19(32)18-17(13(9-33)26(12)45-29-24(40)22(38)20(36)14(10-34)43-29)27(42)46-28(18)47-30-25(41)23(39)21(37)15(11-35)44-30/h14-16,20-25,28-30,33-41H,4-11H2,1-3H3/t14-,15-,16?,20-,21-,22+,23+,24-,25-,28-,29+,30+,32+/m1/s1
• InChI Key: WAUGJPPEYHQYOR-KVICNKAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₁₅
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.28367076 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 0.20

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	97.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	95.59%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.14%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.60%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.06%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.21%	96.38%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.17%	86.92%
CHEMBL237	P41145	Kappa opioid receptor	89.63%	98.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.42%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.31%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.57%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.79%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.77%	86.33%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	86.69%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.95%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.36%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.62%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.44%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.48%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.39%	93.99%
CHEMBL5255	O00206	Toll-like receptor 4	81.03%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.99%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.86%	96.77%
CHEMBL4072	P07858	Cathepsin B	80.39%	93.67%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.05%	96.09%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.03%	97.50%

Plants that contains it

• Betonica officinalis

Cross-Links

• PubChem: 101998020
• LOTUS: LTS0063433
• wikiData: Q105300474