Emericolin A

Details

• Internal ID: ef86a0ef-2de6-4cb5-acb3-2a3e1a431426
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-6-hydroxy-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-ene-8-carbaldehyde
• SMILES (Canonical): CC1CC(C2C1CC3(CCC4(CCC(C4C3CC=C2C=O)C(=C)C)C)C)O
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C=O)C(=C)C)C)C)O
• InChI: InChI=1S/C25H38O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,14,16,18-23,27H,1,7-13H2,2-5H3/b17-6-/t16-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1
• InChI Key: FUDYGCNPEYKGHX-BJZYOKJQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₂
• Molecular Weight: 370.60 g/mol
• Exact Mass: 370.287180451 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.50

Synonyms

• CHEMBL519352
• hydroxy-isopropenyl-trimethyl-[?]carbaldehyde
• Cyclopenta[4,5]cyclooct[1,2-e]indene-8-carboxaldehyde, 1,2,2a,3,4,5,5a,5b,6,8a,9,10,11,11a,12,12a-hexadecahydro-9-hydroxy-2a,11,12a-trimethyl-5-(1-methylethenyl)-, (2aS,5S,5aS,5bS,8aR,9R,11S,11aS,12aR)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.53%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.52%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.17%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	87.49%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.45%	95.56%
CHEMBL1871	P10275	Androgen Receptor	82.52%	96.43%
CHEMBL2581	P07339	Cathepsin D	82.28%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.77%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.06%	100.00%

Plants that contains it

• Aspalathus linearis

Cross-Links

• PubChem: 6480207
• LOTUS: LTS0119320
• wikiData: Q76512106