(3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Details

• Internal ID: 44405ad7-d4b0-4c8c-a01f-cae93c7d0a82
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2R)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C=O)C)C)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
• InChI: InChI=1S/C48H80O18/c1-23(2)9-8-15-47(7,66-42-39(60)36(57)33(54)27(20-50)62-42)25-12-16-45(5)24(25)10-11-30-46(45,6)17-13-29-44(3,4)31(14-18-48(29,30)22-52)64-43-40(37(58)34(55)28(21-51)63-43)65-41-38(59)35(56)32(53)26(19-49)61-41/h9,22,24-43,49-51,53-60H,8,10-21H2,1-7H3/t24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,45-,46-,47-,48-/m1/s1
• InChI Key: LNTGIIOHABLYMJ-NCMJIXJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₈
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.53446570 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 2.40

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	96.41%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.37%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.20%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.65%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.40%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.23%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.88%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.37%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.70%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.53%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.87%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.39%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.08%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.59%	91.49%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.73%	94.33%
CHEMBL259	P32245	Melanocortin receptor 4	81.10%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.63%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.27%	92.78%

Plants that contains it

• Gymnema sylvestre
• Gynostemma pentaphyllum

Cross-Links

• PubChem: 101618901
• LOTUS: LTS0122159
• wikiData: Q105154477