(4aR,6aS,6aR,6bS,8aS,9S,10R,12aS,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-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: f574f702-e0dd-4ad5-8fde-6ce58d70fbde
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (4aR,6aS,6aR,6bS,8aS,9S,10R,12aS,14bR)-10-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-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)O)OC7C(C(C(CO7)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)O[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O
• InChI: InChI=1S/C39H60O12/c1-20-8-13-39(34(46)47)15-14-37(4)21(22(39)16-20)6-7-26-35(2)11-10-27(36(3,19-40)25(35)9-12-38(26,37)5)50-33-31(29(44)24(42)18-49-33)51-32-30(45)28(43)23(41)17-48-32/h6,22-33,40-45H,1,7-19H2,2-5H3,(H,46,47)/t22-,23+,24+,25+,26+,27-,28-,29-,30+,31+,32-,33-,35-,36-,37+,38+,39-/m1/s1
• InChI Key: KGRMMUWXWWAAIO-JWJYUZOCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₂
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.40847734 g/mol
• Topological Polar Surface Area (TPSA): 196.00 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	94.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.50%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.66%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.28%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.61%	90.71%
CHEMBL5028	O14672	ADAM10	86.42%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.64%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.99%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.84%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.74%	100.00%
CHEMBL233	P35372	Mu opioid receptor	83.66%	97.93%
CHEMBL340	P08684	Cytochrome P450 3A4	82.87%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.85%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.66%	96.77%

Plants that contains it

• Akebia quinata

Cross-Links

• PubChem: 163004503
• LOTUS: LTS0275499
• wikiData: Q105140943