ITCMDBv1
IngredientID 14090

Cercidinin a

C41H30O26

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14090
Core Entity Id
18829
Source Entity Count
1
Preferred Name
Cercidinin a
Name En
Pubchem Id
10533860
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O
Molecular Formula
C41H30O26
Molecular Weight
938.6650
Inchikey
ZQYQKZCDCFVYLV-UUUCSUBKSA-N
Inchi
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[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(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.6665
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
7
Drug Likeness
0.0630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cercidinin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cercidinin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cercidinin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本连香树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN LIAN XIANG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Katsura-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,6-tri-O-galloyl-3,4-(R)-hexahydroxydiphenoyl-beta-D-glucose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6-tri-O-galloyl-3,4-(R)-hexahydroxydiphenoyl-beta-D-glucose
Role
alias
Source
HERB_v2
Preferred
No
Name
Nupharin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Nupharin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q7069952
Role
alias
Source
HERB_v2
Preferred
No
Name
Q7069952
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nupharin A(S)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nupharin a(s)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
日本萍蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN PING PENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Cowlily*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
81956-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401002336
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Glucopyranose, cyclic 3,4-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,6-tris(3,4,5-trihydroxybenzoate), (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-hexahydroxydiphenoylglucose; (s)axial-alpha-d-pyranose-form,1,2,4-tris-(3,4,5-trihydroxybenzoyl)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nupharin a(s)
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

日本连香树RI BEN LIAN XIANG SHUJapanese Katsura-tree1,2,6-tri-O-galloyl-3,4-(R)-hexahydroxydiphenoyl-beta-D-glucoseNupharin AQ7069952[(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoateNupharin A(S)日本萍蓬草RI BEN PING PENG CAOJapanese Cowlily*81956-07-2DTXSID401002336alpha-D-Glucopyranose, cyclic 3,4-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,6-tris(3,4,5-trihydroxybenzoate), (S)-3,6-hexahydroxydiphenoylglucose; (s)axial-alpha-d-pyranose-form,1,2,4-tris-(3,4,5-trihydroxybenzoyl)

Cross References

Trusted external identifiers retained for this final record.

Cas
81956-07-2
Herb
HBIN020139HBIN037594HBIN007736
Npass
NPC13500NPC148630
Tcmid
341815860
Tcm Id
8229
Pub Chem
10533860158198
Tcmbank
TCMBANKIN031763TCMBANKIN046841TCMBANKIN007230TCMBANKIN058073
Itcmdb Generated
ITX-INGREDIENT-5564C2792D75ITX-INGREDIENT-093E9F061D3A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
Mol Wt
938.6650000000005
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O
Mol Log P
1.666500000000004
In Ch Ikey
ZQYQKZCDCFVYLV-UUUCSUBKSA-N
Tcm Name
日本连香树
Tcm Name2
RI BEN LIAN XIANG SHU
Mol2 Path
/TCM_database/2007_3d_all/03418.mol2
Reference
3519
Num Hdonors
15
Tcm Name En
Japanese Katsura-tree
Drug Likeness
0.063
Num Hacceptors
26
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[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(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O
Herb Alias Names
Nupharin A[(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate((10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis((3,4,5-trihydroxybenzoyl)oxy)-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-11-yl)methyl 3,4,5-trihydroxybenzoateQ70699521,2,6-tri-O-galloyl-3,4-(R)-hexahydroxydiphenoyl-beta-D-glucose
Molecular Weight
938.66
Molecular Formula
C41H30O26
Molecular Formula
C41H30O26
Num Rotatable Bonds
7