(1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 8818781a-26ad-4c59-b747-9fa3db6d35fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-9-(sulfooxymethyl)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)COS(=O)(=O)O)OS(=O)(=O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O11S2/c1-18-9-14-30(24(31)32)16-15-27(4)19(23(30)29(18,6)33)7-8-21-25(2)12-11-22(41-43(37,38)39)26(3,17-40-42(34,35)36)20(25)10-13-28(21,27)5/h7,18,20-23,33H,8-17H2,1-6H3,(H,31,32)(H,34,35,36)(H,37,38,39)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1
• InChI Key: MTKZUZLNWKINMV-LTFXOGOQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₁₁S₂
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.26380469 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 3.90

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.53%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.63%	82.69%
CHEMBL2581	P07339	Cathepsin D	87.56%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.93%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.71%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.85%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.52%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.66%	95.89%
CHEMBL5028	O14672	ADAM10	80.00%	97.50%

Plants that contains it

• Melissa officinalis

Cross-Links

• PubChem: 24763320
• LOTUS: LTS0125482
• wikiData: Q105171762