fatsicarpain B

Details

• Internal ID: e8df9a9a-590b-4072-aa43-226e78921350
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OS(=O)(=O)O)C)C)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)OS(=O)(=O)O
• InChI: InChI=1S/C30H46O6S/c1-25(2)14-16-30(24(31)32)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(36-37(33,34)35)26(3,4)21(27)10-13-29(22,28)7/h8-9,21-23H,10-18H2,1-7H3,(H,31,32)(H,33,34,35)/t21-,22+,23-,27-,28+,29+,30-/m0/s1
• InChI Key: NXFKKVRHIZTYMJ-HLYSYWIOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₆S
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.30151036 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 6.60

Synonyms

• CHEBI:69217
• CHEMBL1823025
• DTXSID201227766
• Q27137556
• (3beta)-3-(Sulfooxy)oleana-11,13(18)-dien-28-oic acid
• rel-(3S)-3-(sulfooxy)oleana-11,13(18)-dien-28-oic acid
• 1318005-60-5

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.43%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.91%	96.38%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.73%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.94%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.78%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.15%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.32%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	82.25%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL5028	O14672	ADAM10	80.41%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.34%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.29%	97.25%

Plants that contains it

• Fatsia polycarpa

Cross-Links

• PubChem: 53493447
• LOTUS: LTS0018191
• wikiData: Q27137556