Formipinic acid B

Details

• Internal ID: 46ab0f0d-3f9d-4ee9-bab2-17ce8f970a7d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R)-2-[(3R,5R,10S,13R,14R,15S,17R)-15-hydroxy-3-[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
• SMILES (Canonical): CC(=CCCC(C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(C)(CC(=O)OC)O)C)C)C)O)C(=O)O)C
• SMILES (Isomeric): CC(=CCC[C@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C[C@](C)(CC(=O)OC)O)C)C)C)O)C(=O)O)C
• InChI: InChI=1S/C37H58O8/c1-22(2)11-10-12-23(32(41)42)26-19-28(38)37(8)25-13-14-27-33(3,4)29(45-31(40)21-34(5,43)20-30(39)44-9)16-17-35(27,6)24(25)15-18-36(26,37)7/h11,23,26-29,38,43H,10,12-21H2,1-9H3,(H,41,42)/t23-,26-,27+,28+,29-,34+,35-,36-,37-/m1/s1
• InChI Key: MKACABJIGZVQOK-ADELDBEGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₈O₈
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.41316880 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 6.00

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
CHEMBL4040	P28482	MAP kinase ERK2	98.46%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.75%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.29%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.54%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.41%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL1914	P06276	Butyrylcholinesterase	89.63%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.35%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.54%	91.19%
CHEMBL5028	O14672	ADAM10	88.17%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.54%	94.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.34%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.19%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.92%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.80%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.77%	89.50%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.66%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.45%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.11%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.97%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.58%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.52%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.39%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.07%	94.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.98%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.77%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.91%	96.38%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.50%	95.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.28%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682769
• LOTUS: LTS0068115
• wikiData: Q105165793