ITCMDBv1
IngredientID 21873

Hypaphorine

C14H18N2O2

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Relationship Network

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

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21873
Core Entity Id
27497
Source Entity Count
1
Preferred Name
Hypaphorine
Name En
Pubchem Id
3861164
Smiles Canonical
C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]
Molecular Formula
C14H18N2O2
Molecular Weight
246.3100
Inchikey
AOHCBEAZXHZMOR-ZDUSSCGKSA-N
Inchi
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Isomeric Smiles
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]
Cas Id
487-58-1
Ob Score
1.8290
Mol Logp
0.5351
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.8000
Polar Surface Area
53.0000
Molecular Volume
172.0000
Alogp
-1.0000

Names

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

Name
Hypaphorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hypaphorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypaphorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hypaphorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Hypaphorine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Hypaphorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(1H-indol-3-yl)-2-(trimethylammonio)propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
487-58-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-58-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1MYRI7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL448328
Role
alias
Source
TCMBank
Preferred
No
Name
Glyyunnanenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glyyunnanenine
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2271P06
Role
alias
Source
TCMBank
Preferred
No
Name
Hypaphorine, >=95% (LC/MS-ELSD)
Role
alias
Source
TCMBank
Preferred
No
Name
L-Hypaphorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Hypaphorine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-tryptophan betaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-tryptophan betaine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lenticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lenticin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lenticine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lenticine
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-3745207364
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000876774
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-904
Role
alias
Source
TCMBank
Preferred
No
Name
NP-005551
Role
alias
Source
TCMBank
Preferred
No
Name
NSC130253
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4736466
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440569
Role
alias
Source
TCMBank
Preferred
No
Name
Tryptophan betaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tryptophan betaine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GJ3358U63L
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-GJ3358U63L
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Hypaphorine3-(1H-indol-3-yl)-2-(trimethylammonio)propanoate3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate487-58-1AC1MYRI7CHEMBL448328GlyyunnanenineHMS2271P06Hypaphorine, >=95% (LC/MS-ELSD)L-HypaphorineL-tryptophan betaineLenticinLenticineMCULE-3745207364MLS000876774MolPort-001-741-904NP-005551NSC130253SCHEMBL4736466SMR000440569Tryptophan betaineUNII-GJ3358U63L

Cross References

Trusted external identifiers retained for this final record.

Cas
487-58-1
Herb
HBIN029818
Npass
NPC145885
Tcmid
10876
Tcmsp
MOL000446MOL007679
Sym Map
SMIT00045
Tcm Id
1674218301229233626
Pub Chem
3861164442106
Tcmbank
TCMBANKIN046392

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
-1
In Ch I
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Mol Wt
246.31
Cas Id
487-58-1
Smiles
C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]
37 Flag
37
C Count
14
Mol Log P
0.5350999999999997
N Count
2
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
AOHCBEAZXHZMOR-ZDUSSCGKSA-N
Ob Score
1.8291.8292751.829275004
Suppress
0
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/商陆/Phytolacca acinosa/structure/hypaphorine.mol2
Num Hdonors
1
Num H Donors
3
Drug Likeness
0.8
Num Hacceptors
2
Isomeric Smiles
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]
Molecule Weight
247.35
Num H Acceptors
2
Canonical Smiles
C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-]
Herb Alias Names
Lenticin487-58-1L-Hypaphorine(+)-HypaphorineGlyyunnanenineTryptophan betaineLenticineL-tryptophan betaineUNII-GJ3358U63L
Molecular Volume
172
Molecular Weight
246.3 g/mol
Molecule Formula
C14H18N2O2
Molecular Formula
C14H18N2O2
Molecular Formula
C14H18N2O2
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
53