IngredientID 19654

Tannin

C27H24O18

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 19654
Core Entity Id: 25028
Source Entity Count: 1
Preferred Name: Tannin
Name En
Pubchem Id: 16129778
Smiles Canonical: 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
Molecular Formula: C27H24O18
Molecular Weight: 1120.7520
Inchikey: AFGJEKPFFJLISF-XXZGJZCYSA-N
Inchi: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2
Isomeric 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
Cas Id: 18483-17-5
Ob Score: 3.0137
Mol Logp: -0.1998
Num H Donors: 11
Num H Acceptors: 18
Num Rotatable Bonds: 21
Drug Likeness: 0.0200
Polar Surface Area: 290.0000
Molecular Volume: 370.0000
Alogp: 1.1270

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Gallic Tannin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Glycerite

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tannic Acid (Corilagin)

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tannin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Tannins

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1,3,6-trigalloylglucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,3,6-trigalloylglucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,3,6-trigalloylglucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gallic Tannin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gallic tannin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gallic tannin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gallotannin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gallotannin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gallotannin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glycerite

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glycerite

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Glycerite

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glycerite

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glycerite

Role

preferred

Source

TCMBank

Preferred

Yes

Name

TANNIC ACID

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tannic Acid (Corilagin)

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tannic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tannic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tannic acid (Corilagin)

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Tannic acid (Corilagin)

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tannic acid (corilagin)

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tannic acid (corilagin)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tannin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tannin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tannin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tannins

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tannins

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tannins

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

gallotannin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

gallotannin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

quebracho

Role

preferred

Source

TCMBank

Preferred

Yes

Name

tannin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

tannins

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

tannins

Role

preferred

Source

TCMBank

Preferred

Yes

Name

拳蔘; 夏枯草

Role

TCM_name

Source

TCMBank

Preferred

Name

白芍

Role

TCM_name

Source

TCMBank

Preferred

Name

Paeonia lactiflora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Polygonum bistorta; Prunella vulgaris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0

Role

alias

Source

TCMBank

Preferred

Name

.Beta.-D-glucopyranose, pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate]

Role

alias

Source

TCMBank

Preferred

Name

.beta.-D-Glucopyranose 1,3,6-trigallate

Role

alias

Source

TCMBank

Preferred

Name

.beta.-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate)

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Tri-O-galloyl-b-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6-Tri-O-galloyl-b-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-Tri-O-galloyl-b-D-glucopyranose

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Tri-O-galloyl-b-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6-Tri-O-galloyl-b-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Tri-O-galloyl-b-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-Trigalloyl-beta-glucose

Role

alias

Source

TCMBank

Preferred

Name

1,3,6-Trigalloylglucose

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6-Trigalloylglucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-tri-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-tri-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6-tri-o-galloylglucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-tri-o-galloylglucose

Role

alias

Source

HERB_v2

Preferred

Name

1,3,6-tris-o-(3,4,5-trihydroxybenzoyl)hexopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1,3,6-tris-o-(3,4,5-trihydroxybenzoyl)hexopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1041198-33-7

Role

alias

Source

TCMBank

Preferred

Name

1041198-33-7

Role

alias

Source

SymMap_v2

Preferred

Name

1041198-44-0

Role

alias

Source

SymMap_v2

Preferred

Name

1041198-44-0

Role

alias

Source

TCMBank

Preferred

Name

1401-55-4

Role

alias

Source

itcmdb_public

Preferred

Name

1401-55-4

Role

alias

Source

HERB_v2

Preferred

Name

1401-55-4

Role

alias

Source

SymMap_v2

Preferred

Name

1401-55-4

Role

alias

Source

TCMBank

Preferred

Name

16201_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

18483-17-5

Role

alias

Source

itcmdb_public

Preferred

Name

18483-17-5

Role

alias

Source

HERB_v2

Preferred

Name

28F9E0DJY6

Role

alias

Source

SymMap_v2

Preferred

Name

28F9E0DJY6

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] ester

Role

alias

Source

TCMBank

Preferred

Name

3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-4-tetrahydropyranyl] ester

Role

alias

Source

TCMBank

Preferred

Name

403040_SIAL

Role

alias

Source

TCMBank

Preferred

Name

5424-20-4

Role

alias

Source

itcmdb_public

Preferred

Name

5424-20-4

Role

alias

Source

TCMBank

Preferred

Name

5424-20-4

Role

alias

Source

HERB_v2

Preferred

Name

61790-06-5

Role

alias

Source

TCMBank

Preferred

Name

61790-06-5

Role

alias

Source

SymMap_v2

Preferred

Name

67167-65-1

Role

alias

Source

TCMBank

Preferred

Name

67167-65-1

Role

alias

Source

SymMap_v2

Preferred

Name

73891-88-0

Role

alias

Source

TCMBank

Preferred

Name

73891-88-0

Role

alias

Source

SymMap_v2

Preferred

Name

93615-37-3

Role

alias

Source

SymMap_v2

Preferred

Name

93615-37-3

Role

alias

Source

TCMBank

Preferred

Name

96311_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

ACon1_002062

Role

alias

Source

TCMBank

Preferred

Name

AIDS002286

Role

alias

Source

TCMBank

Preferred

Name

AIDS020846

Role

alias

Source

TCMBank

Preferred

Name

Acid, tannic

Role

alias

Source

itcmdb_public

Preferred

Name

Acid, tannic

Role

alias

Source

HERB_v2

Preferred

Name

Acide tannique

Role

alias

Source

itcmdb_public

Preferred

Name

Acide tannique

Role

alias

Source

HERB_v2

Preferred

Name

Acide tannique

Role

alias

Source

SymMap_v2

Preferred

Name

Acide tannique

Role

alias

Source

TCMBank

Preferred

Name

BDBM50469585

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50469585

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:81066

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81066

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1159467

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL1159467

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1159467

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1159467

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL5193262

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL5193262

Role

alias

Source

itcmdb_public

Preferred

Name

Chinese gallotannin

Role

alias

Source

HERB_v2

Preferred

Name

Chinese gallotannin

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20860224

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20860224

Role

alias

Source

HERB_v2

Preferred

Name

E181

Role

alias

Source

itcmdb_public

Preferred

Name

E181

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 226-562-9

Role

alias

Source

TCMBank

Preferred

Name

FEMA No. 3042

Role

alias

Source

HERB_v2

Preferred

Name

FEMA No. 3042

Role

alias

Source

itcmdb_public

Preferred

Name

GLUCOPYRANOSE,3,6-TRIGALLATE

Role

alias

Source

itcmdb_public

Preferred

Name

GLUCOPYRANOSE,3,6-TRIGALLATE

Role

alias

Source

HERB_v2

Preferred

Name

Gallotannic acid

Role

alias

Source

TCMBank

Preferred

Name

Gallotannic acid

Role

alias

Source

HERB_v2

Preferred

Name

Gallotannic acid

Role

alias

Source

SymMap_v2

Preferred

Name

Gallotannic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Gallotannin

Role

alias

Source

itcmdb_public

Preferred

Name

Gallotannin

Role

alias

Source

HERB_v2

Preferred

Name

Glucopyranose, 1,3,6-trigallate, .beta.-D-

Role

alias

Source

TCMBank

Preferred

Name

Glucopyranose, 1,3,6-trigallate, beta-D-

Role

alias

Source

HERB_v2

Preferred

Name

Glucopyranose, 1,3,6-trigallate, beta-D-

Role

alias

Source

itcmdb_public

Preferred

Name

Glucopyranose, 1,3,6-trigallate, gallotannin, gallotannins, beta-D-

Role

alias

Source

TCMBank

Preferred

Name

Glycerite

Role

alias

Source

itcmdb_public

Preferred

Name

Glycerite

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_001387

Role

alias

Source

TCMBank

Preferred

Name

MFCD00066397

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00066397

Role

alias

Source

itcmdb_public

Preferred

Name

MLS001335996

Role

alias

Source

itcmdb_public

Preferred

Name

MLS001335996

Role

alias

Source

HERB_v2

Preferred

Name

NSC-69861

Role

alias

Source

HERB_v2

Preferred

Name

NSC-69861

Role

alias

Source

itcmdb_public

Preferred

Name

O8718334XJ

Role

alias

Source

HERB_v2

Preferred

Name

O8718334XJ

Role

alias

Source

itcmdb_public

Preferred

Name

Quebracho

Role

alias

Source

TCMBank

Preferred

Name

Quebracho extract

Role

alias

Source

SymMap_v2

Preferred

Name

Quebracho extract

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15302682

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL15302682

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17432880

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL17432880

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL19619865

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19619865

Role

alias

Source

itcmdb_public

Preferred

Name

T0200_SIAL

Role

alias

Source

TCMBank

Preferred

Name

TANNIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

TANNIC ACID

Role

alias

Source

TCMBank

Preferred

Name

TANNIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

TANNIC ACID

Role

alias

Source

SymMap_v2

Preferred

Name

Tannic acid [USP:JAN]

Role

alias

Source

TCMBank

Preferred

Name

Tannic acid [USP:JAN]

Role

alias

Source

SymMap_v2

Preferred

Name

Tannin

Role

alias

Source

TCMBank

Preferred

Name

Tannin (Tannic acid)

Role

alias

Source

TCMBank

Preferred

Name

Tannin from chestnut

Role

alias

Source

itcmdb_public

Preferred

Name

Tannin from chestnut

Role

alias

Source

HERB_v2

Preferred

Name

Tannin from mimosa

Role

alias

Source

itcmdb_public

Preferred

Name

Tannin from mimosa

Role

alias

Source

HERB_v2

Preferred

Name

Tannins

Role

alias

Source

SymMap_v2

Preferred

Name

Tannins

Role

alias

Source

TCMBank

Preferred

Name

UNII-28F9E0DJY6

Role

alias

Source

SymMap_v2

Preferred

Name

UNII-28F9E0DJY6

Role

alias

Source

TCMBank

Preferred

Name

UNII-O8718334XJ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-O8718334XJ

Role

alias

Source

itcmdb_public

Preferred

Name

W304204_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)carbonyloxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranose 1,3,6-trigallate

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose 1,3,6-trigallate

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucose pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate)

Role

alias

Source

TCMBank

Preferred

Name

d'Acide tannique

Role

alias

Source

itcmdb_public

Preferred

Name

d'Acide tannique

Role

alias

Source

TCMBank

Preferred

Name

d'Acide tannique

Role

alias

Source

SymMap_v2

Preferred

Name

d'Acide tannique

Role

alias

Source

HERB_v2

Preferred

Name

gallotannin

Role

alias

Source

TCMBank

Preferred

Name

{10,15}]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

{4,9}.0

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

3.补血药 (6-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Gallic TanninGlyceriteTannic Acid (Corilagin)Tannins1,3,6-trigalloylglucoseGallotanninTANNIC ACIDquebracho拳蔘; 夏枯草白芍Paeonia lactifloraPolygonum bistorta; Prunella vulgaris(1S,18R,20S,21S,22S)-6,7,8,11,12,13,21,22-octahydroxy-3,16-dioxo-2,17,19-trioxatetracyclo[16.3.1.0.Beta.-D-glucopyranose, pentakis[3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoate].beta.-D-Glucopyranose 1,3,6-trigallate.beta.-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate)1,3,6-Tri-O-galloyl-b-D-glucopyranose1,3,6-Tri-O-galloyl-b-D-glucose1,3,6-Trigalloyl-beta-glucose1,3,6-tri-O-galloyl-beta-D-glucose1,3,6-tri-o-galloylglucose1,3,6-tris-o-(3,4,5-trihydroxybenzoyl)hexopyranose1041198-33-71041198-44-01401-55-416201_RIEDEL18483-17-528F9E0DJY63,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] ester3,4,5-trihydroxybenzoic acid [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-4-tetrahydropyranyl] ester403040_SIAL5424-20-461790-06-567167-65-173891-88-093615-37-396311_FLUKAACon1_002062AIDS002286AIDS020846Acid, tannicAcide tanniqueBDBM50469585CHEBI:81066CHEMBL1159467CHEMBL5193262Chinese gallotanninDTXSID20860224E181EINECS 226-562-9FEMA No. 3042GLUCOPYRANOSE,3,6-TRIGALLATEGallotannic acidGlucopyranose, 1,3,6-trigallate, .beta.-D-Glucopyranose, 1,3,6-trigallate, beta-D-Glucopyranose, 1,3,6-trigallate, gallotannin, gallotannins, beta-D-MEGxp0_001387MFCD00066397MLS001335996NSC-69861O8718334XJQuebracho extractSCHEMBL15302682SCHEMBL17432880SCHEMBL19619865T0200_SIALTannic acid [USP:JAN]Tannin (Tannic acid)Tannin from chestnutTannin from mimosaUNII-28F9E0DJY6UNII-O8718334XJW304204_ALDRICH[(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxybenzoyl)oxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-4-yl] 3,4,5-trihydroxybenzoate[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)carbonyloxy-6-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-4-yl] 3,4,5-trihydroxybenzoate[3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose 1,3,6-trigallatebeta-D-Glucose pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate)d'Acide tannique{10,15}]docosa-4(9),5,7,10,12,14-hexaen-20-yl 3,4,5-trihydroxybenzoate{4,9}.013.补虚药(60-62)2.清热药(64-64)heat-clearing medicinaltonifying and replenishing medicinal3.清热解毒药(30-30)3.补血药 (6-7)blood-tonifying medicinalheat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

1401-55-418483-17-55424-20-4

Herb

HBIN001088HBIN027042HBIN027056HBIN027057HBIN027058HBIN028103HBIN041477HBIN045483HBIN045484HBIN045485HBIN045487

Npass

NPC113961NPC124700NPC125546NPC41845NPC61152

Tcmid

2306223115239753274532746347913595337636

Tcmsp

MOL001914MOL002304MOL002600MOL004536MOL007297MOL009133MOL010175MOL012942

Sym Map

SMIT00127SMIT00263SMIT01964SMIT04571SMIT10307SMIT24030

Tcm Id

1210812956129571295818201182022005920060219642266842146519554

Pub Chem

161297781612987816131300161338921613426725039545270746905123

Tcmbank

TCMBANKIN000562TCMBANKIN008092TCMBANKIN019178TCMBANKIN034941TCMBANKIN054664TCMBANKIN058061TCMBANKIN058066

Etcm Ingredient

GlyceriteTANNIC ACIDTannic acid (Corilagin)gallotannintannins

Itcmdb Generated

ITX-INGREDIENT-1A70B46CEFBAITX-INGREDIENT-1F688B69FA47ITX-INGREDIENT-44C67E6E2DD2ITX-INGREDIENT-4E31359CA051ITX-INGREDIENT-A72AB8C7D1B3ITX-INGREDIENT-BC28427756D3ITX-INGREDIENT-E456BA5E89D7ITX-INGREDIENT-EB05D740EA6CITX-INGREDIENT-F8ADABF1986B

Attributes

Merged source attributes and domain-specific metadata.

3.76632

1.52347

1.63892

Bic

0.63505

Cic

1.72552

Phi

8.73593

Sic

0.6858

Log D

-0.635

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.1272

Chi 0

33.0657

Chi 1

21.1149

Chi 2

20.5086

In Ch I

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)47(70,71)48(72)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26?,36-,38+,39-,46+,48?/m1/s1InChI=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+/m0/s1InChI=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

Mol Wt

1120.7520000000011701.206000000001636.4710000000005

Pmi X

535.38

Cas Id

18483-17-5

Energy

351.54

Sc 3 C

Sc 3 P

105

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)OC1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)O[C@@]1([H])OC(c4c([H])c(O[H])c(O[H])c(O[H]) c4[H])=Oc1(O[H])c(O[H])c(O[H])c(c2c(C(=O)O[C@]([H])([C@@]([H])(O[H])[C@@]([H])(OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])O4)[C@]([H])(O[H])[C@@]4([H])C([H])([H])OC5=O)c([H])c(O[H])c(O[H])c2O[H])c5c1[H]

Zagreb

248

37 Flag

Chi 3 C

4.12753

Chi 3 P

18.5545

Chi V 0

22.1803

Chi V 1

12.5361

Chi V 2

9.79184

C Count

2728

Kappa 1

36.2849

Kappa 2

14.4633

Kappa 3

7.03999

Mol Log P

-0.1997999999999989-0.27690000000000044.838100000000011

N Count

O Count

1718

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

138.221

Chi 3 Ch

Dipole X

0.73879

Dipole Y

2.85581

Dipole Z

-1.01006

Iac Mean

1.56537

In Ch Ikey

AFGJEKPFFJLISF-XXZGJZCYSA-NLRBQNJMCXXYXIU-PPKXGCFTSA-NLRBQNJMCXXYXIU-QWKBTXIPSA-NRNKMOGIPOMVCHO-SJMVAQJGSA-NRNKMOGIPOMVCHO-UHFFFAOYSA-N

Is Chiral

Ob Score

3.0137206923.013721; 7.3639023.0147.2776137127.2776147.2787.3639019967.3647.4037.4032599677.40326

Suppress

Tcm Name

拳蔘; 夏枯草白芍

Chi V 3 C

1.41785

Chi V 3 P

6.99035

Es Sum D O

39.386

Es Sum T N

E Adj Equ

809.589

E Adj Mag

1084.32

Hba Count

Hbd Count

Iac Total

104.88

Jurs Rasa

0.29617

Jurs Rncg

0.06389

Jurs Rncs

0.84893

Jurs Rpcg

0.10081

Jurs Rpcs

0.77918

Jurs Rpsa

0.70382

Jurs Sasa

778.782

Jurs Tasa

230.658

Jurs Tpsa

548.125

Num Atoms

Num Bonds

Num Rings

Shadow Xy

154.68

Shadow Xz

78.5671

Shadow Yz

46.9846

Shadow Nu

4.21236

V Adj Equ

566.068

V Adj Mag

648.242

Mol2 Path

/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/白芍/3D/gallotannin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/拳蔘/Structure/tannin.mol2

Chi V 3 Ch

Dipole Mag

3.11796

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

112.599

Es Sum Ss O

20.82

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

32.463

Kappa 2 Am

12.1097

Kappa 3 Am

5.68513

Num Hdonors

111725

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

2.451

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-14.224

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-4.41

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-415.527

Jurs Dpsa 3

204.285

Jurs Fnsa 1

0.76677

Jurs Fnsa 2

-4.64951

Jurs Fnsa 3

-0.23149

Jurs Fpsa 1

0.23322

Jurs Fpsa 2

0.68319

Jurs Fpsa 3

0.03082

Jurs Pnsa 1

597.154

Jurs Pnsa 2

-3620.95

Jurs Pnsa 3

-180.278

Jurs Ppsa 1

181.628

Jurs Ppsa 3

24.0067

Jurs Wnsa 1

465.053

Jurs Wnsa 2

-2819.93

Jurs Wnsa 3

-140.397

Jurs Wpsa 1

141.448

Jurs Wpsa 3

18.696

Num Pi Bonds

Tcm Name En

Paeonia lactifloraPolygonum bistorta; Prunella vulgaris

Level1 Name

13.补虚药(60-62)2.清热药(64-64)

Level2 Name

3.清热解毒药(30-30)3.补血药 (6-7)

Admet Psa 2 D

316.593

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.948

Es Sum Ss Nh2

Es Sum Sss Ch

-10.178

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

1011

Admet Alog P98

1.127

Admet Ext Ppb

-8.37869

Drug Likeness

0.020.0470.09

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

183146

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

5.62012

Shadow Xyfrac

0.54615

Shadow Xzfrac

0.693

Shadow Yzfrac

0.69881

Strain Energy

273.43

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

634.081

Molecular Sasa

771.046

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

21.8532

Shadow Ylength

12.96

Shadow Zlength

5.18786

Level1 Name En

heat-clearing medicinaltonifying and replenishing medicinal

Level2 Name En

blood-tonifying medicinalheat-clearing and detoxicating medicinal

Admet Bbb Level

Isomeric 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)OC1=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)OC1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O

Molecular Savol

690.643

Molecule Weight

1697.331701.27636.51

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

1718

Num Repeat Units

Admet Ext Cyp2 D6

-7.27155

Admet Solubility

-11.006

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)OC1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)O)O)O)O)O)O)O)O)O

Herb Alias Names

18483-17-51,3,6-tri-O-galloyl-beta-D-glucose1,3,6-Tri-O-galloyl-b-D-glucose1,3,6-tri-o-galloylglucose1,3,6-Tri-O-galloyl-b-D-glucopyranoseUNII-O8718334XJO8718334XJbeta-D-Glucopyranose 1,3,6-trigallateGlucopyranose, 1,3,6-trigallate, beta-D-

Minimized Energy

78.11

Molecular Weight

1696.2101700.170634.080634.120636.100

Molecular Volume

370439.72

Molecular Weight

1697.331701.2 g/mol634634.453636.47636.5 g/mol

Molecule Formula

C27H22O18C28H26O17

Num Macro Chains

Molecular Formula

C27H22O18C27H24O18C28H26O17C76H52O46C78H56O44

Molecular Formula

C27H22O18C27H24O18C28H26O17C76H52O46

Molecular Formula

C27H24O18C48H32O32C76H52O46

Num Rotatable Bonds

2157

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

103

Molecular Polar Sasa

511.809

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.186

Admet Ext Hepatotoxic

0.699649

Admet Unknown Alog P98

Molecular Surface Area

550.07

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

290310.65

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.663

Admet Ext Ppb Applicability#Md

15.8946

Fda Maximum Daily Dose (Fdamdd)

0.0030.0050.0060.0180.062

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

23.018

Admet Ext Ppb Applicability#Mdpvalue

Molecular Fractional Polar Surface Area

0.564

Admet Ext Hepatotoxic Applicability#Md

11.0544

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.005206

Quantitative Estimate Of Drug Likeness（Qed）

0.0110.0200.0900.098