General Information of the Compound
| Compound ID |
CP0070921
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| Compound Name |
MLS001335996
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| Synonyms |
1401-55-4
5424-20-4
BDBM60986
C76H52O46
CAS-1401-55-4
CHEBI:81066
CHEMBL506247
Chinese gallotannin
DSSTox_CID_6076
DSSTox_GSID_26076
DSSTox_RID_78006
EINECS 226-562-9
GTPL4319
Gallotannic acid
Gallotannin
Glycerite
MFCD00066397
MLS001335995
MLS001335996
NCGC00095101-01
Quebracho extract
SCHEMBL409692
SMR000857330
TANNIC ACID
Tannic acid, ACS reagent
Tannic acid, SAJ first grade
Tannic acid, puriss., 95.0%
Tannic acid, technical
Tannic acid, technical grade
Tannin (Tannic acid)
Tanninum
tannic acid
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| Structure |
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| Formula |
C76H52O46
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| Molecular Weight |
1701.206
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| Canonical SMILES |
Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
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| InChI |
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
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| InChIKey |
LRBQNJMCXXYXIU-PPKXGCFTSA-N
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| CAS |
5424-20-4
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01002, Cytochrome P450 1A2
Protein ID: PT00905, Cytochrome P450 2C9
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT03566, Solute carrier organic anion transporter family member 1B1
Protein ID: PT03657, Solute carrier organic anion transporter family member 1B3
Clinical Information about the Compound