Asperphenalenone D

Details

• Internal ID: 537a1b03-90bf-48e7-9d02-864e239790f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2S)-2-[(2E,6E)-9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
• SMILES (Canonical): CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)C(C2=O)(CC=C(C)CCC=C(C)CCC4C(CCC(O4)C(C)(C)O)C(OC)OC)O)O)C)O)O
• SMILES (Isomeric): CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CCC4C(CCC(O4)C(C)(C)O)C(OC)OC)O)O)C)O)O
• InChI: InChI=1S/C37H50O10/c1-19(12-14-25-23(35(45-7)46-8)13-15-26(47-25)36(5,6)43)10-9-11-20(2)16-17-37(44)33(41)28-24(38)18-21(3)27-29(28)30(34(37)42)32(40)22(4)31(27)39/h10,16,18,23,25-26,35,38-40,43-44H,9,11-15,17H2,1-8H3/b19-10+,20-16+/t23?,25?,26?,37-/m0/s1
• InChI Key: ICCUZOIZSOBWFZ-DZSQDTLYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₀O₁₀
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.34039779 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 7.30

Synonyms

• CHEMBL4176051
• (2S)-2-[(2E,6E)-9-[3-(dimethoxymethyl)-6-(1-hydroxy-1-methyl-ethyl)tetrahydropyran-2-yl]-3,7-dimethyl-nona-2,6-dienyl]-2,4,6,9-tetrahydroxy-5,7-dimethyl-phenalene-1,3-dione

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	99.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.70%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.38%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	94.08%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.98%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.88%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.78%	89.34%
CHEMBL4581	P52732	Kinesin-like protein 1	90.56%	93.18%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.08%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.02%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.94%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.84%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.95%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.87%	92.62%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.66%	90.08%
CHEMBL1871	P10275	Androgen Receptor	84.52%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.83%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.60%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.87%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.55%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.22%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.88%	93.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.12%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.11%	90.93%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.80%	80.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.71%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.33%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134816186
• LOTUS: LTS0199382
• wikiData: Q105110905