ITCMDBv1
IngredientID 10606

Ammo-nium glycyrrhizinate

C42H65NO16

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Relationship Network

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Herb: 6Ingredient: 1Target: 3Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10606
Core Entity Id
14952
Source Entity Count
1
Preferred Name
Ammo-nium glycyrrhizinate
Name En
Pubchem Id
44630310
Smiles Canonical
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N
Molecular Formula
C42H65NO16
Molecular Weight
839.9730
Inchikey
ILRKKHJEINIICQ-OOFFSTKBSA-N
Inchi
InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
Isomeric Smiles
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N
Cas Id
Ob Score
Mol Logp
2.4076
Num H Donors
9
Num H Acceptors
14
Num Rotatable Bonds
7
Drug Likeness
0.1660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ammo-Nium Glycyrrhizinate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ammonium Glycyrrhizate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Monoammonium Glycyrrhizinate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ammo-Nium Glycyrrhizinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ammo-nium glycyrrhizinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ammo-nium glycyrrhizinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ammonium Glycyrrhizate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monoammonium Glycyrrhizinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monoammonium glycyrrhizinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Monoammonium glycyrrhizinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ammo-nium glycyrrhizinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
monoammonium glycyrrhizinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1407-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1407-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
53956-04-0
Role
alias
Source
HERB_v2
Preferred
No
Name
53956-04-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-13552
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-13552
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015961327
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015961327
Role
alias
Source
TCMBank
Preferred
No
Name
AMMONIUM GLYCYRRHIZINATE
Role
alias
Source
HERB_v2
Preferred
No
Name
AMMONIUM GLYCYRRHIZINATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ammoniated glycyrrhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ammoniated glycyrrhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ammonium glycyrrhizate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ammonium glycyrrhizate
Role
alias
Source
itcmdb_public
Preferred
No
Name
BC206410
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC206410
Role
alias
Source
TCMBank
Preferred
No
Name
Glycamil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycamil
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrram
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrram
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhizic acid ammonium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhizic acid ammonium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoammonium glycyrrhizate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monoammonium glycyrrhizate
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoammonium glycyrrhizinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoammonium glycyrrhizinate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Ammonium GlycyrrhizateMonoammonium Glycyrrhizinate1407-03-053956-04-0AC-13552AKOS015961327AMMONIUM GLYCYRRHIZINATEAmmoniated glycyrrhizinBC206410GlycamilGlycyrramGlycyrrhizic acid ammonium saltMonoammonium glycyrrhizate

Cross References

Trusted external identifiers retained for this final record.

Cas
53956-04-0
Hit
C1130
Herb
HBIN015872HBIN035670
Npass
NPC103834NPC79264
Tcmid
2325940089
Sym Map
SMIT01689SMIT22319SMIT22320
Tcm Id
2578
Pub Chem
446303104535722662074656656
Tcmbank
TCMBANKIN016449TCMBANKIN016843
Itcmdb Generated
ITX-INGREDIENT-0659DC57272BITX-INGREDIENT-B89180CD10F0

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredientsOther ingredients
In Ch I
InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
Mol Wt
839.9730000000008
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N
Mol Log P
2.407600000000003
Version
v1,v2v2
In Ch Ikey
ILRKKHJEINIICQ-OOFFSTKBSA-N
Suppress
0
Num Hdonors
9
Drug Likeness
0.166
Num Hacceptors
14
Isomeric Smiles
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.N
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.N
Herb Alias Names
AMMONIUM GLYCYRRHIZINATEAmmonium glycyrrhizate53956-04-0GlycamilMonoammonium glycyrrhizinateGlycyrramMonoammonium glycyrrhizateAmmoniated glycyrrhizinGlycyrrhizic acid ammonium salt1407-03-0
Molecular Weight
840 g/mol
Molecule Formula
C42H65NO16
Molecular Formula
C42H65NO16
Molecular Formula
C42H65NO16
Num Rotatable Bonds
7