(1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-2,10,14,15,21,21-hexamethyl-7-[(1R,2S,3S)-2,3,4-trihydroxy-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid

Details

• Internal ID: 4d409c5a-ab36-4c5f-bd84-0b1a14f37088
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-2,10,14,15,21,21-hexamethyl-7-[(1R,2S,3S)-2,3,4-trihydroxy-1-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C2OCC3(C4CCC5(C(C4(CCC3O2)C)CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)C(C(CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@@H]2OC[C@]3([C@@H]4CC[C@@]5([C@@H]([C@]4(CC[C@@H]3O2)C)CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)[C@H]([C@H](CO)O)O)O)O)O
• InChI: InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32(29(45)24(43)19-42)34-50-20-38(5)25-10-13-40(7)26(37(25,4)12-11-27(38)52-34)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+,37-,38-,39+,40+,41-/m0/s1
• InChI Key: DINYRIQIXLTGMG-MTPVWNMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₂
• Molecular Weight: 751.00 g/mol
• Exact Mass: 750.45542754 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 3.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.18%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.57%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.27%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.77%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.35%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.12%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.16%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.70%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.26%	96.77%
CHEMBL5028	O14672	ADAM10	82.22%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.65%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.89%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.85%	90.71%
CHEMBL4302	P08183	P-glycoprotein 1	80.80%	92.98%

Plants that contains it

• Anemoclema glaucifolium

Cross-Links

• PubChem: 11399996
• LOTUS: LTS0121849
• wikiData: Q104981525