calcaratarin A

Details

• Internal ID: 7a027000-b22a-4202-af08-bb4d3da3b7ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(2,2-dimethoxyethyl)but-2-enal
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C)C2CC=C(CC(OC)OC)C=O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C/C=C(\CC(OC)OC)/C=O)(C)C
• InChI: InChI=1S/C22H36O3/c1-16-8-11-19-21(2,3)12-7-13-22(19,4)18(16)10-9-17(15-23)14-20(24-5)25-6/h9,15,18-20H,1,7-8,10-14H2,2-6H3/b17-9+/t18-,19-,22+/m0/s1
• InChI Key: KUJKCZZRNAACDH-IEPFJFGQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.26644501 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.20

Synonyms

• CHEMBL508115

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.28%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.53%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.48%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.38%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.21%	95.89%
CHEMBL233	P35372	Mu opioid receptor	86.13%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.06%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.34%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.55%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.35%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.14%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.71%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.25%	100.00%

Plants that contains it

• Alpinia calcarata
• Curcuma mangga

Cross-Links

• PubChem: 10689094
• LOTUS: LTS0174064
• wikiData: Q105146184