Clerodendrin A

Details

• Internal ID: ea5a06be-a9bb-4817-84fe-5f4ad1a4b7c3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate
• SMILES (Canonical): CCC(C)(C(=O)OC1C(CC2C(C(=CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5C=COC5O4)O)OC(=O)C
• SMILES (Isomeric): CC[C@](C)(C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@](C(=C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C=CO[C@H]5O4)O)OC(=O)C
• InChI: InChI=1S/C31H42O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-11,20-26,35H,8,12-15H2,1-7H3/t20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1
• InChI Key: NXKWGKNTUFLKGN-NLDKIVAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₂
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.26762677 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 2.00

Synonyms

• 35481-70-0
• CHEBI:3741
• [(1R,2S,3R,4aR,5R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,8-tetrahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2R)-2-acetyloxy-2-methylbutanoate
• C09074
• CHEMBL2269683
• DTXSID30331718
• Q27106182

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	98.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.88%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.21%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.44%	97.79%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.53%	97.47%
CHEMBL340	P08684	Cytochrome P450 3A4	88.48%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.24%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.64%	85.14%
CHEMBL5028	O14672	ADAM10	85.77%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.58%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.27%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.22%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.95%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.72%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.46%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.01%	96.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.79%	97.36%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.18%	93.85%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.21%	89.34%

Plants that contains it

• Clerodendrum trichotomum

Cross-Links

• PubChem: 442013
• LOTUS: LTS0029848
• wikiData: Q27106182