Arthripenoid C

Details

• Internal ID: 532df6df-0d3e-40cc-8444-be0b1ae7b58d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: [(2S,3R,4R)-2-[(1S,3R,4aR,6aR,12aR,12bS)-1,8,11-trihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
• SMILES (Canonical): CCC(C)C(C(C)C1=CC(=C2C(=O)C3C(CCC4C3(C(CC(O4)C(C)(C)O)O)C)(OC2=C1O)C)O)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C)[C@H]([C@@H](C)C1=CC(=C2C(=O)[C@H]3[C@@](CC[C@@H]4[C@@]3([C@H](C[C@@H](O4)C(C)(C)O)O)C)(OC2=C1O)C)O)OC(=O)C
• InChI: InChI=1S/C30H44O9/c1-9-14(2)25(37-16(4)31)15(3)17-12-18(32)22-24(35)27-29(7,39-26(22)23(17)34)11-10-20-30(27,8)19(33)13-21(38-20)28(5,6)36/h12,14-15,19-21,25,27,32-34,36H,9-11,13H2,1-8H3/t14-,15+,19+,20-,21-,25-,27+,29-,30+/m1/s1
• InChI Key: MKMYURSOEXVLLJ-FUKRGMDHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₉
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.29853298 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 4.30

Synonyms

There are no found synonyms.

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	99.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.79%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.91%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.78%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.04%	96.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.86%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.16%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.72%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.18%	97.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.76%	95.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.23%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.64%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.56%	82.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.50%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.62%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.86%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.71%	96.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.59%	93.04%
CHEMBL236	P41143	Delta opioid receptor	82.44%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.32%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.00%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.38%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.69%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591540
• LOTUS: LTS0022627
• wikiData: Q104942655