Chamaepitin

Details

• Internal ID: b00ae5de-fd0b-4557-be36-edebd3f626df
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(4aR,5S,6R,8S,8aR)-5-[(3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2S,3R)-3-acetyloxy-2-methylbutanoate
• SMILES (Canonical): CC1CC(C2(C(C1(C)C3CC4CC(OC4O3)O)CC(C(C25CO5)OC(=O)C(C)C(C)OC(=O)C)O)COC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C3C[C@H]4CC(O[C@H]4O3)O)CC(C(C25CO5)OC(=O)[C@@H](C)[C@@H](C)OC(=O)C)O)COC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H46O13/c1-14-8-24(41-19(6)34)30(12-38-17(4)32)22(29(14,7)23-9-20-10-25(36)43-28(20)42-23)11-21(35)26(31(30)13-39-31)44-27(37)15(2)16(3)40-18(5)33/h14-16,20-26,28,35-36H,8-13H2,1-7H3/t14-,15+,16-,20+,21?,22-,23?,24+,25?,26?,28-,29+,30+,31?/m1/s1
• InChI Key: RPBYNKFFNMBQPP-IWBKQXPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₃
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.29384152 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 1.80

Synonyms

• CHAMAEPITIN
• DTXSID30911357
• 8-(Acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-(5-hydroxyhexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 3-(acetyloxy)-2-methylbutanoate

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	98.68%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.74%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.46%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.89%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.80%	89.05%
CHEMBL2581	P07339	Cathepsin D	93.70%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	93.60%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.40%	98.75%
CHEMBL2996	Q05655	Protein kinase C delta	90.14%	97.79%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.93%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.69%	82.69%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.74%	91.24%
CHEMBL299	P17252	Protein kinase C alpha	87.72%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.17%	96.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.06%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.68%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.64%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.52%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.22%	82.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.12%	96.77%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.17%	97.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.34%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.22%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.36%	89.00%
CHEMBL268	P43235	Cathepsin K	81.63%	96.85%
CHEMBL5255	O00206	Toll-like receptor 4	80.69%	92.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.09%	99.00%

Plants that contains it

• Ajuga chamaepitys

Cross-Links

• PubChem: 5491744
• LOTUS: LTS0084826
• wikiData: Q82881469