(1R,2S,5R,7R,8S,9S,10S,11S,12R,13S)-12-methyl-6-methylidene-12-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,13-tetrol

Details

• Internal ID: 082f8f3e-89c6-4a84-91d3-2d81500c4b19
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,2S,5R,7R,8S,9S,10S,11S,12R,13S)-12-methyl-6-methylidene-12-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,13-tetrol
• SMILES (Canonical): CC1(C(CCC23C1C(C(C45C2CCC(C4)C(=C)C5O)(OC3)O)O)O)COC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): C[C@]1([C@H](CC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C26H40O11/c1-11-12-3-4-14-24-6-5-15(28)23(2,9-35-22-18(31)17(30)16(29)13(8-27)37-22)19(24)21(33)26(34,36-10-24)25(14,7-12)20(11)32/h12-22,27-34H,1,3-10H2,2H3/t12-,13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,24-,25+,26-/m1/s1
• InChI Key: SNAKWWAXLVYXOB-RPILJULKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₁₁
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25706209 g/mol
• Topological Polar Surface Area (TPSA): 190.00 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	96.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.40%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.21%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.75%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.68%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	90.78%	99.43%
CHEMBL2581	P07339	Cathepsin D	89.71%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.59%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.67%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.72%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	86.24%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	86.20%	95.93%
CHEMBL259	P32245	Melanocortin receptor 4	86.20%	95.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.31%	89.05%
CHEMBL233	P35372	Mu opioid receptor	84.93%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.33%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.05%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.52%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.87%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.65%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.60%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.55%	92.86%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 163186923
• LOTUS: LTS0161372
• wikiData: Q105256277