(4aS,6aR,6aS,6bS,8aS,9R,10R,12aR,14bR)-10-[(2R,3S,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 2ded7d93-06ca-4f83-ad0c-4dd8afd101ea
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (4aS,6aR,6aS,6bS,8aS,9R,10R,12aR,14bR)-10-[(2R,3S,4S,5R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(=C)CC5)C(=O)O)C)C)(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O
• SMILES (Isomeric): C[C@]12CC[C@H]([C@@]([C@H]1CC[C@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O[C@@H]6[C@H]([C@H]([C@@H](CO6)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
• InChI: InChI=1S/C40H62O13/c1-20-8-13-40(35(48)49)15-14-38(4)21(22(40)16-20)6-7-26-36(2)11-10-27(37(3,19-42)25(36)9-12-39(26,38)5)52-33-31(47)32(23(43)18-50-33)53-34-30(46)29(45)28(44)24(17-41)51-34/h6,22-34,41-47H,1,7-19H2,2-5H3,(H,48,49)/t22-,23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,36+,37+,38-,39+,40+/m1/s1
• InChI Key: MYAWJBMPYZSXJY-XTWSBIPDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₂O₁₃
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.41904203 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 1.90

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	96.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.06%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.20%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.05%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.51%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL5028	O14672	ADAM10	85.84%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.25%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.18%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.02%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	81.56%	98.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.66%	99.17%

Plants that contains it

• Akebia quinata

Cross-Links

• PubChem: 162939333
• LOTUS: LTS0098635
• wikiData: Q105174750