Emmolic acid

Details

• Internal ID: fe5c8983-bd8a-4386-8415-58d848a54877
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
• SMILES (Isomeric): CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
• InChI: InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)
• InChI Key: WLCHQSHZHFLMJH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 7.60

Synonyms

• WLCHQSHZHFLMJH-UHFFFAOYSA-N
• AKOS032948647
• 1(2->3)-Abeo-3-hydroxy-20(29)-lupene-2,28-dioic acid
• A(1)-Norlup-20(29)-en-28-oic acid, 2.alpha.-carboxy-3.beta.-hydroxy-
• A(1)-Norlup-20(30)-en-28-oic acid, 2.alpha.-carboxy-3.beta.-hydroxy-
• A(1),23-Dinorlup-20(29)-en-28-oic acid, 2.alpha.-carboxy-3.beta.-hydroxy-
• A(1)-Norlup-20(29)-en-28-oic acid, 2-carboxy-3-hydroxy-, (2.alpha.,3.beta.)-
• 2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.92%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.66%	92.94%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.70%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.28%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.11%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.91%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.51%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.16%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.69%	94.45%

Plants that contains it

• Alphitonia excelsa
• Alphitonia petriei
• Ceanothus americanus
• Ceanothus velutinus
• Colletia paradoxa
• Colubrina greggii
• Frangula granulosa
• Paliurus hemsleyanus
• Paliurus ramosissimus
• Ziziphus jujuba
• Ziziphus mauritiana

Cross-Links

• PubChem: 578549
• LOTUS: LTS0224908
• wikiData: Q105307869