Insect-eP450DB

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Ziqi Cheng, chengziqi1004@163.com
Yang Mei, yang_mei1012@163.com

Gallotannin


PubChem CID 16129778
Molecular Formula C76H52O46
Structure Compound Image
Synonyms
TANNIC ACID
1401-55-4
Gallotannin
Glycerite
Chinese gallotannin
5424-20-4
Gallotannic acid
MFCD00066397
MLS001335996
CHEBI:81066
SMR000857330
DSSTox_CID_6076
DSSTox_RID_78006
DSSTox_GSID_26076
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
[2,3-Dihydroxy-5-[[3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
Tannicum acidum
FEMA No. 3042
beta-D-Glucose pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate)
BETA-D-GLUCOSE PENTAKIS[3,4-DIHYDROXY-5-[(3,4,5-TRIHYDROXYBENZOYL)OXY]BENZOATE]
(2S,3R,4S,5R,6R)-6-(((3,4-Dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoyl)oxy)methyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetrakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate)
CAS-1401-55-4
tannic-acid
NSC656273
NSC-656273
NSC-758670
NCGC00095101-01
EINECS 226-562-9
TANNICACID
Tannin (Tannic acid)
Tannic acid, technical
Asian holly oak nutgall
Tannic acid, ACS reagent
Tannic acid, technical grade
MLS001335995
SCHEMBL409692
Tannic acid, SAJ first grade
CHEMBL506247
GTPL4319
BDBM60986
DTXSID00892987
Tannic acid, puriss., 95.0%
cid_16129778
Tox21_111422
Tox21_300079
BDBM50442879
s3951
AKOS015951319
Tannic acid, Vetec(TM) reagent grade
CCG-270692
NCGC00186054-01
NCGC00186054-02
NCGC00253925-01
DA-51833
Tannic acid, tested according to Ph.Eur.
HY-135530
CS-0113395
NS00093444
C17409
Tannic acid, Source: Chinese natural gall nuts
A901485
Q427956
Q-201780
Tannic acid, puriss., meets analytical specification of USP, powder
Tannic acid, United States Pharmacopeia (USP) Reference Standard
.Beta.-D-glucopyranose, pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]
(2R,3R,4S,5R,6S)-4,5,6-tris({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)methyl]oxan-3-yl 3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]benzoate
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl]3,4,5-trihydroxybenzoate

Computed Descriptors


IUPAC Name [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
Canonical SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
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
InChIKey LRBQNJMCXXYXIU-PPKXGCFTSA-N

Computed Properties

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Molecular Weight 1701.2 g/mol
XLogP3 6.2
Hydrogen Bond Donor Count 25
Hydrogen Bond Acceptor Count 46
Rotatable Bond Count 31
Exact Mass 1700.17
Monoisotopic Mass 1700.17
Topological Polar Surface Area 778
Heavy Atom Count 122
Formal Charge 0
Complexity 3570
Isotope Atom Count 0
Defined Atom Stereocenter Count 5
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

2 pairs of Verified P450 and Gallotannin


Insect Gene Symbol Validation Reference
Aphis gossypii CYP6CY22 R,D
Spodoptera litura CYP321B1 R,D