[(3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate

Details

• Internal ID: 3884e58f-3a9c-467c-a0c9-e3191b94e677
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl] benzoate
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)OC(=O)C6=CC=CC=C6)C)C)(C)CO)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)CO)OC(=O)C6=CC=CC=C6)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C48H72O15/c1-43(2)18-27-26-12-13-31-44(3)16-15-33(62-41-38(57)39(28(52)22-59-41)63-42-37(56)36(55)35(54)29(21-49)60-42)45(4,23-50)30(44)14-17-46(31,5)47(26,6)20-34(48(27,24-51)19-32(43)53)61-40(58)25-10-8-7-9-11-25/h7-12,27-39,41-42,49-57H,13-24H2,1-6H3/t27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,39-,41-,42-,44-,45-,46+,47+,48+/m0/s1
• InChI Key: AUXRCEJKWSOKKB-WOOUYBKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₁₅
• Molecular Weight: 889.10 g/mol
• Exact Mass: 888.48712159 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: 3.00

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
CHEMBL221	P23219	Cyclooxygenase-1	96.95%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.89%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL5028	O14672	ADAM10	90.10%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.27%	89.44%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.66%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.14%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.09%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.91%	99.23%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.53%	91.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.89%	95.89%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.84%	92.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.06%	91.07%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.82%	94.62%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.49%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.60%	99.17%

Plants that contains it

• Phyllanthus velutinus

Cross-Links

• PubChem: 162962532
• LOTUS: LTS0059735
• wikiData: Q104919236