(3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

Details

• Internal ID: bf867b85-f06d-492a-87c6-8db6cd5a739a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)C(=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(CO)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H46O7/c1-17-8-13-29(23(33)34)15-14-26(3)18(22(29)28(17,5)37)6-7-19-25(2)11-10-21(32)30(16-31,24(35)36)20(25)9-12-27(19,26)4/h6,17,19-22,31-32,37H,7-16H2,1-5H3,(H,33,34)(H,35,36)/t17-,19-,20-,21+,22-,25-,26-,27-,28-,29+,30-/m1/s1
• InChI Key: UJQPTRSGJSZUQW-MZXQEWSFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₇
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.32435380 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 4.00

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
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.18%	82.69%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.98%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.79%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.37%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.78%	96.95%
CHEMBL5028	O14672	ADAM10	81.93%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.84%	96.90%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.59%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	81.25%	90.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.16%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.98%	95.89%

Plants that contains it

• Ilex hainanensis
• Vellozia compacta

Cross-Links

• PubChem: 102588661
• LOTUS: LTS0056587
• wikiData: Q104171459