ITCMDBv1
IngredientID 25635

Maokonine

C12H17NO3

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25635
Core Entity Id
31688
Source Entity Count
1
Preferred Name
Maokonine
Name En
Pubchem Id
12877782
Smiles Canonical
C[N+](C)(C)C(CC1=CC=C(C=C1)O)C(=O)O
Molecular Formula
C12H17NO3
Molecular Weight
223.2720
Inchikey
HTCQNXQVACMNDD-UHFFFAOYSA-N
Inchi
InChI=1S/C12H17NO3/c1-13(2,3)7-6-9-4-5-10(14)8-11(9)12(15)16/h4-5,8H,6-7H2,1-3H3,(H-,14,15,16)
Isomeric Smiles
C[N+](C)(C)CCC1=C(C=C(C=C1)[O-])C(=O)O
Cas Id
Ob Score
Mol Logp
0.7071
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.7650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Maokonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Maokonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Maokonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Maokonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maokonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tyrosine betaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tyrosine betaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tyrosine betaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-alpha-Carboxy-4-hydroxy-N,N,N-trimethylbenzeneethanaminium, hydroxide, inner salt
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-alpha-Carboxy-4-hydroxy-N,N,N-trimethylbenzeneethanaminium, hydroxide, inner salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-alpha-Carboxy-4-hydroxy-N,N,N-trimethylbenzeneethanaminium, hydroxide, inner salt
Role
alias
Source
TCMBank
Preferred
No
Name
3-carboxy-4-(2-(trimethylazaniumyl)ethyl)phenolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-carboxy-4-[2-(trimethylazaniumyl)ethyl]phenolate
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-[2-(trimethylammonio)ethyl]benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-[2-(trimethylazaniumyl)ethyl]benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
69168-08-7
Role
alias
Source
TCMBank
Preferred
No
Name
69168-08-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
69168-08-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4TD0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q22CE
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanaminium, a-carboxy-4-hydroxy-N,N,N-trimethyl-,inner salt, (aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneethanaminium, a-carboxy-4-hydroxy-N,N,N-trimethyl-,inner salt, (aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneethanaminium, a-carboxy-4-hydroxy-N,N,N-trimethyl-,inner salt, (aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229162
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229162
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5C9178
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID60141706
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60141706
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40219215
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40219215
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40219215
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maokonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Maokonine
Role
alias
Source
TCMBank
Preferred
No
Name
Maokonine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tyrosine betaine麻黄(草麻黄)MA HUANGChinese Ephedra(S)-alpha-Carboxy-4-hydroxy-N,N,N-trimethylbenzeneethanaminium, hydroxide, inner salt3-carboxy-4-(2-(trimethylazaniumyl)ethyl)phenolate3-carboxy-4-[2-(trimethylazaniumyl)ethyl]phenolate5-hydroxy-2-[2-(trimethylammonio)ethyl]benzoate5-hydroxy-2-[2-(trimethylazaniumyl)ethyl]benzoate69168-08-7AC1L4TD0AC1Q22CEBenzeneethanaminium, a-carboxy-4-hydroxy-N,N,N-trimethyl-,inner salt, (aS)-CHEBI:229162CTK5C9178DTXCID60141706DTXSID40219215

Cross References

Trusted external identifiers retained for this final record.

Cas
69168-08-7
Herb
HBIN034462HBIN047451
Npass
NPC310996
Tcmid
1353623370
Sym Map
SMIT01503SMIT01721
Tcm Id
210972483528072979091
Pub Chem
1287778254704413
Tcmbank
TCMBANKIN007399TCMBANKIN036529TCMBANKIN052812
Etcm Ingredient
Maokonine
Itcmdb Generated
ITX-INGREDIENT-BB77AEC95E6CITX-INGREDIENT-F2B2A2839C91

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H17NO3/c1-13(2,3)7-6-9-4-5-10(14)8-11(9)12(15)16/h4-5,8H,6-7H2,1-3H3,(H-,14,15,16)
Mol Wt
223.272
Smiles
C[N+](C)(C)C(CC1=CC=C(C=C1)O)C(=O)OC[N+](C)(C)CCC1=C(C=C(C=C1)[O-])C(=O)Oc1([H])c([H])c(C([H])([H])[C@]([H])(C(=O)O)N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1O[H]
Mol Log P
0.7071000000000001
Version
v1,v2
In Ch Ikey
HTCQNXQVACMNDD-UHFFFAOYSA-N
Suppress
0
Tcm Name
麻黄(草麻黄)
Tcm Name2
MA HUANG
Mol2 Path
/TCM_database/2003_3d_all/5196.mol2
Reference
661
Num Hdonors
1
Tcm Name En
Chinese Ephedra
Drug Likeness
0.765
Num Hacceptors
2
Isomeric Smiles
C[N+](C)(C)CCC1=C(C=C(C=C1)[O-])C(=O)O
Canonical Smiles
C[N+](C)(C)CCC1=C(C=C(C=C1)[O-])C(=O)O
Herb Alias Names
69168-08-7DTXSID40219215Benzeneethanaminium, a-carboxy-4-hydroxy-N,N,N-trimethyl-,inner salt, (aS)-3-carboxy-4-[2-(trimethylazaniumyl)ethyl]phenolate(S)-alpha-Carboxy-4-hydroxy-N,N,N-trimethylbenzeneethanaminium, hydroxide, inner salt3-carboxy-4-(2-(trimethylazaniumyl)ethyl)phenolateDTXCID60141706CHEBI:229162
Molecular Weight
223.120
Molecular Weight
223.27 g/mol224.28 g/mol
Molecule Formula
C12H17NO3
Molecular Formula
C12H17NO3
Molecular Formula
C12H17NO3C12H18NO3C12H18NO3+
Molecular Formula
C12H17NO3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.863
Quantitative Estimate Of Drug Likeness（Qed）
0.731