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: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13587
- Core Entity Id
- 18273
- Source Entity Count
- 1
- Preferred Name
- Candicine
- Name En
- Pubchem Id
- 23135
- Smiles Canonical
- c1([H])c(O[H])c([H])c([H])c(C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H].Cl
- Molecular Formula
- C11H18NO+
- Molecular Weight
- 180.2710
- Inchikey
- PTOJXIKSKSASRB-UHFFFAOYSA-O
- Inchi
- InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
- Isomeric Smiles
- C[N+](C)(C)CCC1=CC=C(C=C1)O
- Cas Id
- 6656-13-9
- Ob Score
- 0.5150
- Mol Logp
- 1.6409
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7010
- Polar Surface Area
- 20.0000
- Molecular Volume
- 147.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Candicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Candicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Candicine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
candicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
candicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl-trimethylazanium
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl-trimethylazanium
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-N,N,N-trimethylbenzeneethanaminium
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-N,N,N-trimethylbenzeneethanaminium
Role
alias
Source
itcmdb_public
Preferred
No
Name
5V2TJ5H9Z8
Role
alias
Source
HERB_v2
Preferred
No
Name
5V2TJ5H9Z8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6656-13-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6656-13-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 4133224
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 4133224
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3350
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3350
Role
alias
Source
itcmdb_public
Preferred
No
Name
Candicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Candicin
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
N-Candicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-candicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
厚皮花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PI HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thickbark Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)-N,N,N-trimethylethanaminium
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl-trimethylammonium
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2LQA
Role
alias
Source
TCMBank
Preferred
No
Name
AK608281
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573561
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM73699
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENEETHANAMINIUM,4-HYDROXY-N,N,N-TRIMETHYL-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
C10575
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1186075
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0737753
Role
alias
Source
TCMBank
Preferred
No
Name
LS-18378
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2664478913
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001048976
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00246201-01
Role
alias
Source
TCMBank
Preferred
No
Name
P-HYDROXYPHENYLETHYLTRIMETHYLAMMONIUM
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL9561478
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000386994
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-09195
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC518912
Role
alias
Source
TCMBank
Preferred
No
Name
cid_15127809
Role
alias
Source
TCMBank
Preferred
No
Name
iodide
Role
alias
Source
TCMBank
Preferred
No
Name
maltoxin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄柏Phellodendron chinense2-(4-hydroxyphenyl)ethyl-trimethylazanium4-Hydroxy-N,N,N-trimethylbenzeneethanaminium5V2TJ5H9Z86656-13-9AMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-BRN 4133224Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-CHEBI:3350Candicin2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinalN-Candicine厚皮花椒HOU PI HUA JIAOThickbark Pricklyash*2-(4-hydroxyphenyl)-N,N,N-trimethylethanaminium2-(4-hydroxyphenyl)ethyl-trimethylammoniumAC1L2LQAAK608281AKOS030573561BDBM73699BENZENEETHANAMINIUM,4-HYDROXY-N,N,N-TRIMETHYL-Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl- (9CI)C10575CHEMBL1186075FT-0737753LS-18378MCULE-2664478913MLS001048976NCGC00246201-01P-HYDROXYPHENYLETHYLTRIMETHYLAMMONIUMSCHEMBL9561478SMR000386994STOCK1N-09195ZINC518912cid_15127809iodidemaltoxin
Cross References
Trusted external identifiers retained for this final record.
Cas
6656-13-9
Herb
HBIN019540HBIN036453
Npass
NPC78096
Tcmid
237523070
Tcmsp
MOL006386MOL010845
Sym Map
SMIT00245SMIT14564
Tcm Id
598415738
Pub Chem
23135
Tcmbank
TCMBANKIN027777TCMBANKIN055325TCMBANKIN057994
Etcm Ingredient
candicineN-Candicine
Itcmdb Generated
ITX-INGREDIENT-6DCB2FD31DC0ITX-INGREDIENT-C16DC3D9AA67ITX-INGREDIENT-89D2C917A8ECITX-INGREDIENT-C763DBE74582
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
Alog P
2
In Ch I
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
Mol Wt
180.271
Cas Id
6656-13-9
Smiles
c1([H])c(O[H])c([H])c([H])c(C([H])([H])N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1[H].Cl
37 Flag
37
C Count
10
Mol Log P
1.6409
N Count
1
O Count
1
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PTOJXIKSKSASRB-UHFFFAOYSA-O
Ob Score
0.5149522970.515
Suppress
0
Tcm Name
黄柏
Tcm Name2
HOU PI HUA JIAO
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/candicine.mol2
Reference
1, 2
Num Hdonors
1
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Num H Donors
2
Drug Likeness
0.701
Num Hacceptors
1
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Isomeric Smiles
C[N+](C)(C)CCC1=CC=C(C=C1)O
Molecule Weight
166.27
Num H Acceptors
1
Canonical Smiles
C[N+](C)(C)CCC1=CC=C(C=C1)O
Herb Alias Names
6656-13-9Candicin2-(4-hydroxyphenyl)ethyl-trimethylazanium4-Hydroxy-N,N,N-trimethylbenzeneethanaminiumAMMONIUM, (p-HYDROXYPHENETHYL)TRIMETHYL-BRN 4133224Benzeneethanaminium, 4-hydroxy-N,N,N-trimethyl-5V2TJ5H9Z8CHEBI:3350
Molecular Weight
180.140
Molecular Volume
147
Molecular Weight
204
Molecule Formula
C10H16NO
Molecular Formula
C11H18NO+
Molecular Formula
C10H17ClNO
Molecular Formula
C11H18NO+
Num Rotatable Bonds
3
Num Rotatable Bonds
2
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.701