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54662-30-5 molecular structure
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{1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate

ChemBase ID: 105136
Molecular Formular: C30H36O7
Molecular Mass: 508.60264
Monoisotopic Mass: 508.24610349
SMILES and InChIs

SMILES:
CC1CC2(OC(=O)Cc3ccccc3)C(C3C=C(COC(=O)C)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
Canonical SMILES:
O=C(OC12CC(C)C3(C(C1C2(C)C)C=C(COC(=O)C)CC1(C3C=C(C1=O)C)O)O)Cc1ccccc1
InChI:
InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3
InChIKey:
MEDVHSNRBPAIPU-UHFFFAOYSA-N

Cite this record

CBID:105136 http://www.chembase.cn/molecule-105136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate
IUPAC Traditional name
{1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-[(2-phenylacetyl)oxy]tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-8-yl}methyl acetate
Synonyms
12-DEOXYPHORBOL 13-PHENYLACETATE 20-ACETATE
CAS Number
54662-30-5
PubChem SID
162092062
PubChem CID
18786170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02158902 external link Add to cart Please log in.
Data Source Data ID
PubChem 18786170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.575741  H Acceptors
H Donor LogD (pH = 5.5) 2.9690547 
LogD (pH = 7.4) 2.9690518  Log P 2.9690547 
Molar Refractivity 137.5396 cm3 Polarizability 53.990505 Å3
Polar Surface Area 110.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Purity
99% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158902 external link
(dPPA)
Purity: 99%
Specifically activates PKC β. More potent for the β isozyme than for the α, g, δ, or ε.

REFERENCES

REFERENCES

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  • • Evans, F.J., et al., Biochem. Soc. Trans., 19: 397 (1991).
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PATENTS

PATENTS

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INTERNET

INTERNET

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