1-[3,10-Dihydroxy-12-(2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl)-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl]propan-2-yl benzoate

Details

• Internal ID: 0aa609ea-24f1-494e-a1e7-9fa6ae23b3a3
• Taxonomy: Benzenoids > Perylenequinones
• IUPAC Name: 1-[3,10-dihydroxy-12-[2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl benzoate
• InChI: InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3
• InChI Key: LSUTUUOITDQYNO-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₃₈O₁₄
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.22615588 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 8.60

Synonyms

• 121263-19-2
• CHEMBL261214
• Carbonic acid,(1R)-2-[12-[(2R)-2-(benzoyloxy)propyl]-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl]-1-methylethyl4-hydroxyphenyl ester, stereoisomer
• (1R)-2-[12-[(2R)-2-(Benzoyloxy)propyl]-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl]-1-methylethylcarbonic acid 4-hydroxyphenyl ester
• 924657-57-8
• C44H38O14
• 1-[3,10-dihydroxy-12-(2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl)-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl]propan-2-yl benzoate
• Calphostin C from Cladosporium cladosporioides
• CBiol_001843
• KBioGR_000240
• KBioSS_000240
• SCHEMBL3469324
• SCHEMBL13827621
• KBio2_000240
• KBio2_002808
• KBio2_005376
• KBio3_000479
• KBio3_000480
• Bio1_000129
• Bio1_000618
• Bio1_001107
• Bio2_000240
• Bio2_000720
• HMS1361L22
• WEA26319
• BDBM50500850
• HB0160
• AKOS024456712
• PKF 115584
• IDI1_033990
• 1-[3,10-dihydroxy-12-[2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl benzoate
• HY-105416
• CS-0025958
• F82138
• M04057
• J-004473
• Calphostin C, Cladosporium cladosporioides - CAS 121263-19-2
• Calphostin C from Cladosporium cladosporioides, >=90% (HPLC), powder
• [2-[4,9-dihydroxy-12-[2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-3,10-dioxo-perylen-1-yl]-1-methyl-ethyl] benzoate
• 1-(4,9-Dihydroxy-12-(2-(((4-hydroxyphenoxy)carbonyl)oxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate
• 1-(4,9-Dihydroxy-12-(2-(((4-hydroxyphenoxy)carbonyl)oxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-ylbenzoate
• 1-(4,9-dihydroxy-12-(2-((4-hydroxyphenoxy)carbonyloxy)propyl)-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate
• Benzoic acid 2-{4,9-dihydroxy-12-[2-(4-hydroxy-phenoxycarbonyloxy)-propyl]-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydro-perylen-1-yl}-1-methyl-ethyl ester
• Carbonic acid,(1R)-2-[12-[(2R)-2-(benzoyloxy)propyl]-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl]-1-methylethyl4-hydroxyphenyl ester,stereoisomer

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
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL2535	P11166	Glucose transporter	95.68%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.39%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.86%	93.99%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.03%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	90.53%	90.20%
CHEMBL4208	P20618	Proteasome component C5	89.37%	90.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.21%	94.97%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.21%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.37%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.87%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.20%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.93%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.67%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.31%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 2533
• LOTUS: LTS0097972
• wikiData: Q105156772