ITCMDBv1
IngredientID 9391

Aceritannin

C20H20O13

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9391
Core Entity Id
13605
Source Entity Count
1
Preferred Name
Aceritannin
Name En
Pubchem Id
5318457
Smiles Canonical
C1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
Molecular Formula
C20H20O13
Molecular Weight
468.3670
Inchikey
IGKWMHUOBKCUQU-LTCOOKNTSA-N
Inchi
InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)25)19(29)32-5-13-17(27)18(28)14(6-31-13)33-20(30)8-3-11(23)16(26)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1
Isomeric Smiles
C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
Cas Id
Ob Score
Mol Logp
-0.5768
Num H Donors
8
Num H Acceptors
13
Num Rotatable Bonds
5
Drug Likeness
0.2030
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aceritannin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aceritannin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aceritannin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茶条槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA TIAO QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur MapIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,6-di-O-galloyl-1,5-anhydro-d-glucitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-di-O-galloyl-1,5-anhydro-d-glucitol
Role
alias
Source
HERB_v2
Preferred
No
Name
76746-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
76746-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734387
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734387
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aceritannin, >=85% (LC/MS-UV)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aceritannin, >=85% (LC/MS-UV)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1933684
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1933684
Role
alias
Source
HERB_v2
Preferred
No
Name
GINNALIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
GINNALIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL671838
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL671838
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

茶条槭CHA TIAO QIAmur MapIe2,6-di-O-galloyl-1,5-anhydro-d-glucitol76746-56-0AKOS040734387Aceritannin, >=85% (LC/MS-UV)CHEMBL1933684GINNALIN ASCHEMBL671838[(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014374
Npass
NPC226738
Tcmid
95
Tcm Id
243787238
Pub Chem
5318457
Tcmbank
TCMBANKIN044992

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)25)19(29)32-5-13-17(27)18(28)14(6-31-13)33-20(30)8-3-11(23)16(26)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1
Mol Wt
468.3670000000002
Mol Log P
-0.5768000000000006
In Ch Ikey
IGKWMHUOBKCUQU-LTCOOKNTSA-N
Tcm Name
茶条槭
Tcm Name2
CHA TIAO QI
Mol2 Path
/TCM_database/2007_3d_all/00095.mol2
Reference
1
Num Hdonors
8
Tcm Name En
Amur MapIe
Drug Likeness
0.203
Num Hacceptors
13
Isomeric Smiles
C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
Canonical Smiles
C1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
Herb Alias Names
GINNALIN A[(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate76746-56-0((2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoateSCHEMBL671838CHEMBL1933684Aceritannin, >=85% (LC/MS-UV)AKOS0407343872,6-di-O-galloyl-1,5-anhydro-d-glucitol
Molecular Weight
0
Molecular Formula
C20H20O13
Num Rotatable Bonds
5