(2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(2R,3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid

Details

• Internal ID: 8a22777f-ea67-4914-89de-2ba5594a0789
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2R,4aS,4bR,6aR,8R,9R,10aR,10bR,12R)-9,12-dihydroxy-2-[(2R,3R)-2-hydroxy-3-methyl-4-oxopentyl]-4a,4b,7,7,10a-pentamethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylic acid
• SMILES (Canonical): CC(C(CC1(CCC2(C(=C1)C(CC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)O)C)C(=O)O)O)C(=O)C
• SMILES (Isomeric): C[C@H]([C@@H](C[C@@]1(CC[C@@]2(C(=C1)[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)C)C(=O)O)O)C(=O)C
• InChI: InChI=1S/C36H58O12/c1-17(18(2)38)21(40)15-36(31(45)46)11-10-34(6)19(13-36)20(39)12-25-33(5)14-22(41)29(32(3,4)24(33)8-9-35(25,34)7)48-30-28(44)27(43)26(42)23(16-37)47-30/h13,17,20-30,37,39-44H,8-12,14-16H2,1-7H3,(H,45,46)/t17-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,33-,34+,35+,36-/m0/s1
• InChI Key: GDGOHQANLRANAK-QQBCWDLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₂
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.39282728 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.91%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.82%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.49%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.21%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.59%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.12%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.61%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.25%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.14%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.84%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	83.76%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.48%	92.78%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.43%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.38%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.80%	89.00%
CHEMBL5028	O14672	ADAM10	80.70%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.70%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.41%	91.24%
CHEMBL2514	O95665	Neurotensin receptor 2	80.05%	100.00%

Plants that contains it

• Elsholtzia bodinieri

Cross-Links

• PubChem: 162917132
• LOTUS: LTS0084718
• wikiData: Q105006696