Caseargrewins H

Details

• Internal ID: 242d7887-1e52-4579-9775-c2fcb86b174a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] hexanoate
• SMILES (Canonical): CCCCCC(=O)OC1CC2C(C(CCC23C(OC(C3=C1)OC(=O)C)OC(=O)C)C)(C)CC=C(C)C=C
• SMILES (Isomeric): CCCCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H](CC[C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)C)(C)C/C=C(/C)\C=C
• InChI: InChI=1S/C30H44O7/c1-8-10-11-12-26(33)36-23-17-24-27(34-21(5)31)37-28(35-22(6)32)30(24)16-14-20(4)29(7,25(30)18-23)15-13-19(3)9-2/h9,13,17,20,23,25,27-28H,2,8,10-12,14-16,18H2,1,3-7H3/b19-13-/t20-,23+,25+,27+,28-,29-,30-/m1/s1
• InChI Key: BCVXZPHRQXQURQ-RYILYFAJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₇
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.30870374 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 6.70

Synonyms

• CHEMBL231313

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	97.72%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.64%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	89.75%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.53%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.05%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.39%	92.50%
CHEMBL230	P35354	Cyclooxygenase-2	85.26%	89.63%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.09%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.48%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.47%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.29%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.09%	94.80%
CHEMBL299	P17252	Protein kinase C alpha	82.07%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.93%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.87%	94.73%

Plants that contains it

• Casearia grewiifolia

Cross-Links

• PubChem: 16756887
• LOTUS: LTS0131089
• wikiData: Q104993350