(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 0ac83214-4d24-4d5d-85b9-bfa16105d1af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
• InChI: InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20?,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
• InChI Key: SFZVDNKTWPZIJG-NAANUFKWSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₁
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.38226260 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 2.40

Synonyms

• AC1L9BYZ
• CHEBI:525041
• (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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	99.00%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.69%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.90%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.16%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.21%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.62%	91.07%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.14%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.31%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.98%	91.19%
CHEMBL2916	O14746	Telomerase reverse transcriptase	85.82%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.38%	95.89%
CHEMBL5028	O14672	ADAM10	82.58%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.02%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.85%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.05%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.47%	96.90%

Plants that contains it

• Phytolacca americana
• Phytolacca tetramera
• Phytolacca thyrsiflora

Cross-Links

• PubChem: 118701276
• LOTUS: LTS0149410
• wikiData: Q104399949