ITCMDBv1
IngredientID 2599

[(2r,3s,4s,5r,6s)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

C34H28O22

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Herb: 4Ingredient: 1Target: 9Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2599
Core Entity Id
6077
Source Entity Count
1
Preferred Name
[(2r,3s,4s,5r,6s)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Name En
Pubchem Id
11297287
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Molecular Formula
C34H28O22
Molecular Weight
788.5760
Inchikey
YXZYFHXWEOAXLF-UGAZNADUSA-N
Inchi
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27+,28-,29-,34+/m1/s1
Isomeric Smiles
C1=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)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Cas Id
Ob Score
3.0137
Mol Logp
0.7046
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
9
Drug Likeness
0.0630
Polar Surface Area
377.0000
Molecular Volume
460.0000
Alogp
3.0000

Names

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

Name
[(2R,3S,4S,5R,6S)-4-Hydroxy-5,6-Bis[(3,4,5-Trihydroxybenzoyl)Oxy]-2-[(3,4,5-Trihydroxybenzoyl)Oxymethyl]Oxan-3-Yl] 3,4,5-Trihydroxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(2r,3s,4s,5r,6s)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(2r,3s,4s,5r,6s)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2,4,6-Tetra-O-galloyl-I(2)-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4,6-Tetra-O-galloyl-I(2)-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,4,6-tetra-o-galloyl-beta-d-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4,6-tetra-o-galloyl-beta-d-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-tetrahydropyranyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
84297-49-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
84297-49-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449495
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449495
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501294570
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501294570
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2045802
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2045802
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]-2-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,4,6-tetra-o-galloyl-bata-d-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
核桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Juglans regia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2,4,6-Tetra-O-galloyl-I(2)-D-glucose1,2,4,6-tetra-o-galloyl-beta-d-glucose3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] ester3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3-tetrahydropyranyl] ester84297-49-4CHEMBL449495DTXSID501294570SCHEMBL2045802[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]-2-[(3,4,5-trihydroxyphenyl)carbonyloxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate1,2,4,6-tetra-o-galloyl-bata-d-glucose核桃仁Juglans regia13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006492
Npass
NPC165382
Tcmid
2103823351
Tcmsp
MOL009103
Sym Map
SMIT02518SMIT10280
Tcm Id
9658
Pub Chem
11297287
Tcmbank
TCMBANKIN029411TCMBANKIN022379
Etcm Ingredient
[(2R,3S,4S,5R,6S)-4-hydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate1,2,4,6-tetra-o-galloyl-bata-d-glucose
Itcmdb Generated
ITX-INGREDIENT-1450355E1D3FITX-INGREDIENT-AB7E76F3743FITX-INGREDIENT-C00DF69BFE77

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27+,28-,29-,34+/m1/s1
Mol Wt
788.5760000000006
Smiles
O(C(=O)c1c([H])c(O[H])c(O[H])c(O[H])c1[H])[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])[C@@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)c 5c([H])c(O[H])c(O[H])c(O[H])c5[H]
37 Flag
37
C Count
34
Mol Log P
0.704600000000001
N Count
0
O Count
22
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YXZYFHXWEOAXLF-UGAZNADUSA-N
Ob Score
3.0137206923.0137213.014
Suppress
0
Tcm Name
核桃仁
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/1,2,4,6-tetra-o-galloyl-bata-d-glucose.mol2
Num Hdonors
13
Tcm Name En
Juglans regia
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
13
Drug Likeness
0.063
Num Hacceptors
22
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Isomeric Smiles
C1=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)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Molecule Weight
788.62
Num H Acceptors
22
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
Herb Alias Names
84297-49-41,2,4,6-tetra-o-galloyl-beta-d-glucoseCHEMBL449495SCHEMBL2045802DTXSID5012945701,2,4,6-Tetra-O-galloyl-I(2)-D-glucose[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Molecular Weight
788.110
Molecular Volume
460
Molecular Weight
788.62
Molecular Formula
C34H28O22
Molecular Formula
C34H28O22
Molecular Formula
C34H28O22
Num Rotatable Bonds
9
Num Rotatable Bonds
13
Molecular Polar Surface Area
377
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.063