ITCMDBv1
IngredientID 13325

Cacticin

C22H22O12

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: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13325
Core Entity Id
17979
Source Entity Count
1
Preferred Name
Cacticin
Name En
Pubchem Id
13245586
Smiles Canonical
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula
C22H22O12
Molecular Weight
478.4060
Inchikey
CQLRUIIRRZYHHS-UVHBULKNSA-N
Inchi
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1
Isomeric Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score
1.1690
Mol Logp
-0.2359
Num H Donors
7
Num H Acceptors
12
Num Rotatable Bonds
5
Drug Likeness
0.2540
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isorhamnetin-3-O-Galactoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cacticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cacticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cacticin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cacticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cacticin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isorhamnetin-3-O-Galactoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isorhamnetin-3-o-galactoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorhamnetin-3-o-galactoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Florists Chrysanthemum Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12KOU8P94F
Role
alias
Source
itcmdb_public
Preferred
No
Name
12KOU8P94F
Role
alias
Source
HERB_v2
Preferred
No
Name
6743-92-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6743-92-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75751
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75751
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516621
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516621
Role
alias
Source
HERB_v2
Preferred
No
Name
Cacticin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cacticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhamnetin 3-O-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Isorhamnetin 3-O-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhamnetol 3-o-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhamnetol 3-o-galactoside
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-12KOU8P94F
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-12KOU8P94F
Role
alias
Source
HERB_v2
Preferred
No
Name
isohamnetin 3-O-galactoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
isohamnetin 3-O-galactoside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isorhamnetin-3-O-Galactoside菊花JU HUAFlorists Chrysanthemum Flower12KOU8P94F6743-92-6CHEBI:75751CHEMBL516621Isorhamnetin 3-O-galactosideIsorhamnetol 3-o-galactosideUNII-12KOU8P94Fisohamnetin 3-O-galactoside

Cross References

Trusted external identifiers retained for this final record.

Cas
6743-92-6
Herb
HBIN019233HBIN031155
Npass
NPC203050
Tcmid
284331372
Tcmsp
MOL010262
Sym Map
SMIT01314SMIT11322
Tcm Id
6036
Pub Chem
13245586531864486328677
Tcmbank
TCMBANKIN041603
Etcm Ingredient
Cacticin
Itcmdb Generated
ITX-INGREDIENT-0AAB2FA5D8FDITX-INGREDIENT-418542EFF057

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1
Mol Wt
478.4060000000001
Mol Log P
-0.2359000000000007
Version
v1,v2
In Ch Ikey
CQLRUIIRRZYHHS-UVHBULKNSA-N
Ob Score
1.1691.169055152
Suppress
0
Tcm Name
菊花
Tcm Name2
JU HUA
Mol2 Path
/TCM_database/2007_3d_all/02843.mol2
Reference
6, 660
Num Hdonors
7
Tcm Name En
Florists Chrysanthemum Flower
Drug Likeness
0.254
Num Hacceptors
12
Isomeric Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
Molecule Weight
478.44
Canonical Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
Isorhamnetin 3-O-galactoside6743-92-6Isorhamnetin-3-O-galactosideIsorhamnetol 3-o-galactoside12KOU8P94Fisohamnetin 3-O-galactosideUNII-12KOU8P94FCHEMBL516621CHEBI:75751
Molecular Weight
478.110
Molecule Formula
C22H22O12
Molecular Formula
C22H22O12
Molecular Formula
C22H22O12
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.254