Gypsophilin

Details

• Internal ID: 5ac8daac-abce-4604-a504-2c9558b28506
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)OS(=O)(=O)O)C)C(=O)O
• InChI: InChI=1S/C30H46O8S/c1-17(2)18-9-14-30(25(33)34)16-15-27(4)19(23(18)30)7-8-20-26(3)12-11-22(38-39(35,36)37)29(6,24(31)32)21(26)10-13-28(20,27)5/h18-23H,1,7-16H2,2-6H3,(H,31,32)(H,33,34)(H,35,36,37)/t18-,19+,20+,21+,22-,23+,26+,27+,28+,29-,30-/m0/s1
• InChI Key: YJZUFDBGHBUWHO-NIJGOTLYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₈S
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29133959 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 6.50

Synonyms

• (1R,3aS,5aR,5bR,7aR,8S,9S,11aR,11bR,13aR,13bR)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic 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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.55%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	94.49%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	94.13%	83.82%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	93.07%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.77%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.31%	94.45%
CHEMBL3524	P56524	Histone deacetylase 4	88.22%	92.97%
CHEMBL2581	P07339	Cathepsin D	87.44%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.37%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.43%	97.25%
CHEMBL233	P35372	Mu opioid receptor	82.99%	97.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.96%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.65%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.37%	94.66%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.79%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.69%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.50%	82.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.31%	92.50%

Plants that contains it

• Gypsophila elegans
• Gypsophila repens

Cross-Links

• PubChem: 16724595
• LOTUS: LTS0205146
• wikiData: Q105349568