Arisanlactone D

Details

• Internal ID: b345267b-da9a-4da7-a852-7ccd040ce6bf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1S,2S)-2-[(1R,2R,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propyl] acetate
• SMILES (Canonical): CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7)(C)C)C(=O)C3(O5)O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@@H]4O)[C@@H](CC(=O)O7)OC6(C)C)C(=O)[C@]3(O5)O)C)OC(=O)C
• InChI: InChI=1S/C31H42O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h13-14,16-19,21-23,26,36-37H,7-12H2,1-6H3/t13-,14+,16+,17+,18+,19-,21-,22+,23+,26-,28-,29-,30-,31+/m1/s1
• InChI Key: XVOAOTAZULSEBL-ZBEPTVKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₁
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.27271215 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 1.50

Synonyms

• AKOS040760089
• 1234186-01-6

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	97.97%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.49%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.38%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.14%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.62%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.30%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.45%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.63%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.77%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.76%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.43%	82.69%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.92%	94.80%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.82%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.30%	96.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.86%	89.05%
CHEMBL1902	P62942	FK506-binding protein 1A	82.89%	97.05%
CHEMBL5028	O14672	ADAM10	82.23%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.42%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.32%	97.28%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.02%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.90%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	80.73%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.45%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.40%	89.50%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.13%	92.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.10%	93.04%

Plants that contains it

• Schisandra arisanensis

Cross-Links

• PubChem: 46872940
• LOTUS: LTS0190199
• wikiData: Q105343016