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1-(4,9-dihydroxy-12-{2-[(4-hydroxyphenoxycarbonyl)oxy]propyl}-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate
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ChemBase ID:
105125
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Molecular Formular:
C44H38O14
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Molecular Mass:
790.76412
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Monoisotopic Mass:
790.2261559
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SMILES and InChIs
SMILES:
COc1c2c3c(OC)cc(O)c4c3c(C(=C(OC)C4=O)CC(C)OC(=O)c3ccccc3)c3C(=C(OC)C(=O)c(c(O)c1)c23)CC(C)OC(=O)Oc1ccc(O)cc1
Canonical SMILES:
COC1=C(CC(OC(=O)Oc2ccc(cc2)O)C)c2c3c(C1=O)c(O)cc(c3c1c3c2C(=C(OC)C(=O)c3c(cc1OC)O)CC(OC(=O)c1ccccc1)C)OC
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/h7-15,18-21,45-47H,16-17H2,1-6H3
InChIKey:
SRJYZPCBWDVSGO-UHFFFAOYSA-N
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Cite this record
CBID:105125 http://www.chembase.cn/molecule-105125.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4,9-dihydroxy-12-{2-[(4-hydroxyphenoxycarbonyl)oxy]propyl}-2,6,7,11-tetramethoxy-3,10-dioxo-3,10-dihydroperylen-1-yl)propan-2-yl benzoate
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IUPAC Traditional name
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1-(4,9-dihydroxy-12-{2-[(4-hydroxyphenoxycarbonyl)oxy]propyl}-2,6,7,11-tetramethoxy-3,10-dioxoperylen-1-yl)propan-2-yl benzoate
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Synonyms
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UCN-1028C
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CALPHOSTIN C
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Calphostin C from Cladosporium cladosporioides
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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7.658358
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H Acceptors
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12
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H Donor
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3
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LogD (pH = 5.5)
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8.302095
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LogD (pH = 7.4)
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8.09641
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Log P
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8.307228
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Molar Refractivity
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211.6224 cm3
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Polarizability
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82.73206 Å3
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Polar Surface Area
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193.58 Å2
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Rotatable Bonds
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15
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
MP Biomedicals -
02158882
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(UCN-1028C) Purity: 99% From Cladosporium cladosporioides Highly specific and potent protein kinase C inhibitor. |
Sigma Aldrich -
C159
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Biochem/physiol Actions Highly specific inhibitor of protein kinase C (IC50 = 50 nM); requires light for activation. At higher concentrations (100 nM or greater), it has been shown to inhibit cell proliferation and induce apoptosis in vitro. |
Sigma Aldrich -
C6303
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Biochem/physiol Actions Highly specific inhibitor of protein kinase C (IC50 = 50 nM); requires light for activation. At higher concentrations (100 nM or greater), it has been shown to inhibit cell proliferation and induce apoptosis in vitro. |
PATENTS
PATENTS
PubChem Patent
Google Patent