Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18354
- Core Entity Id
- 23579
- Source Entity Count
- 1
- Preferred Name
- Hordenine
- Name En
- Pubchem Id
- 68313
- Smiles Canonical
- CN(C)CCC1=CC=C(C=C1)O
- Molecular Formula
- C10H15NO
- Molecular Weight
- 165.2360
- Inchikey
- KUBCEEMXQZUPDQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
- Isomeric Smiles
- CN(C)CCC1=CC=C(C=C1)O
- Cas Id
- Ob Score
- 46.9570
- Mol Logp
- 1.4963
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7330
- Polar Surface Area
- 23.4700
- Molecular Volume
- 149.5400
- Alogp
- 1.9820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eremursine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eremursine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hordenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hordenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hordenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hordenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hordenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
代代花 Citrus aurantium
Role
TCM_name
Source
TCMBank
Preferred
No
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
石蒜属（石蒜科）;椴叶山蚂蝗;喜马独尾草;虉草;假木豆;螺旋金合欢;骆驼刺;禾本科;麦芽;豆科;红母鸡草;仙人掌;甘青乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
family Amaryllidaceae spp. (Amaryllidaceae);DUAN YE SHAN MA HUANG;XI MA DU WEI CAO;YI CAO;JIA MU DOU;LUO XUAN JIN HE HUAN;LUO TUO CI;family Poaceae spp. (Poaceae);MAI YA;Occurs in many plants;family Fabaceae spp. (Fabaceae);HONG MU JI CAO;family Cactaceae spp. (Cactaceae);GAN QING WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Citrus aurantium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lindenleaf Tickclover* HimaIayan DesertcandIe ;Reed Canary-grass;CapituIum TickcIover*;Spiral Acacia*;Manaplant Alhagi Sweet Secretion;BarIey Germinating Fruit;Hookedhairypod TickcIover ;Tangut Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
eremursine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-(2-(Dimethylamino)ethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[2-(Dimethylamino)ethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
539-15-1
Role
alias
Source
HERB_v2
Preferred
No
Name
539-15-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anhaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Anhaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cactine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cactine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hordenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hordenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hordenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hordenine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-Dimethyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peyocactine
Role
alias
Source
HERB_v2
Preferred
No
Name
Peyocactine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Eremursine代代花 Citrus aurantium枳壳石蒜属（石蒜科）;椴叶山蚂蝗;喜马独尾草;虉草;假木豆;螺旋金合欢;骆驼刺;禾本科;麦芽;豆科;红母鸡草;仙人掌;甘青乌头family Amaryllidaceae spp. (Amaryllidaceae);DUAN YE SHAN MA HUANG;XI MA DU WEI CAO;YI CAO;JIA MU DOU;LUO XUAN JIN HE HUAN;LUO TUO CI;family Poaceae spp. (Poaceae);MAI YA;Occurs in many plants;family Fabaceae spp. (Fabaceae);HONG MU JI CAO;family Cactaceae spp. (Cactaceae);GAN QING WU TOUCitrus aurantiumLindenleaf Tickclover* HimaIayan DesertcandIe ;Reed Canary-grass;CapituIum TickcIover*;Spiral Acacia*;Manaplant Alhagi Sweet Secretion;BarIey Germinating Fruit;Hookedhairypod TickcIover ;Tangut MonkshoodZHI KE4-(2-(Dimethylamino)ethyl)phenol4-[2-(Dimethylamino)ethyl]phenol539-15-1AnhalineCactineHordeninN,N-DimethyltyraminePeyocactine5.理气药(22-22)6.消食药(8-8)digestant medicinalqi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
539-15-1
Herb
HBIN025489HBIN029548
Npass
NPC155847
Tcmid
341399645
Tcmsp
MOL007559
Sym Map
SMIT01448SMIT08969
Tcm Id
20134228903680
Pub Chem
68313
Tcmbank
TCMBANKIN035109TCMBANKIN050834TCMBANKIN057691TCMBANKIN061289
Etcm Ingredient
Hordenine
Itcmdb Generated
ITX-INGREDIENT-11B7016231D6ITX-INGREDIENT-4F04D71989DAITX-INGREDIENT-61DFA299B2B8ITX-INGREDIENT-99B81E6E9ABB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75162
Jx
2.42246
Jy
2.49197
Bic
0.7043
Cic
0.83333
Phi
3.25867
Sic
0.76754
Log D
0.532
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
1.982
Chi 0
8.97469
Chi 1
5.68154
Chi 2
5.09709
In Ch I
InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3
Mol Wt
165.236
Pmi X
20.91121.08421.0879
Energy
13.2813.57
Sc 3 C
3
Sc 3 P
15
Smiles
CN(C)CCC1=CC=C(C=C1)Oc1(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c(O[H])c([H])c1[H]c1([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c(O[H])c1[H]c1([H])c([H])c(C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1O[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.90104
Chi 3 P
3.28769
Chi V 0
7.61804
Chi V 1
4.10918
Chi V 2
3.21972
C Count
10
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
4
Mol Log P
1.4963
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.049
Chi 3 Ch
0
Dipole X
-0.48171-1.414360.91023
Dipole Y
0.234811.107641.35225
Dipole Z
-0.067260.070480.07056
Iac Mean
1.35404
In Ch Ikey
KUBCEEMXQZUPDQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.95696293
Suppress
1
Tcm Name
代代花 Citrus aurantium枳壳石蒜属（石蒜科）;椴叶山蚂蝗;喜马独尾草;虉草;假木豆;螺旋金合欢;骆驼刺;禾本科;麦芽;豆科;红母鸡草;仙人掌;甘青乌头
Admet Bbb
0.076
Chi V 3 C
0.50861
Chi V 3 P
1.78403
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
0
Hbd Count
1
Iac Total
36.5593
Jurs Rasa
0.821250.82630.82697
Jurs Rncg
0.3859
Jurs Rncs
20.012720.426220.5916
Jurs Rpcg
0.97797
Jurs Rpcs
7.086237.55864
Jurs Rpsa
0.173020.173690.17874
Jurs Sasa
343.795345.217347.541
Jurs Tasa
282.344285.484287.175
Jurs Tpsa
59.732660.366661.4513
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.809450.81750.9253
Shadow Xz
37.106637.116937.1263
Shadow Yz
19.252319.26719.3169
Shadow Nu
2.669762.672822.67485
Tcm Name2
family Amaryllidaceae spp. (Amaryllidaceae);DUAN YE SHAN MA HUANG;XI MA DU WEI CAO;YI CAO;JIA MU DOU;LUO XUAN JIN HE HUAN;LUO TUO CI;family Poaceae spp. (Poaceae);MAI YA;Occurs in many plants;family Fabaceae spp. (Fabaceae);HONG MU JI CAO;family Cactaceae spp. (Cactaceae);GAN QING WU TOU
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3914.mol2/TCM_database/5.理气药(22-22)/枳壳/structure/hordenine.mol2/TCM_database/6.消食药(8-8)/代代花 Citrus aurantium/3D/Hordenine.mol2
Reference
6, 658, 1521, 2203, 5501
Chi V 3 Ch
0
Dipole Mag
1.435391.435441.43706
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.023
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.22976
Kappa 2 Am
4.23673
Kappa 3 Am
3.40108
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.368
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.602
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.111
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.145
Jurs Dpsa 1
-296.456-297.877-301.168
Jurs Dpsa 3
28.887229.216529.3868
Jurs Fnsa 1
0.931150.931430.93328
Jurs Fnsa 2
-0.87079-0.87106-0.87279
Jurs Fnsa 3
-0.08211-0.08251-0.0838
Jurs Fpsa 1
0.066710.068560.06884
Jurs Fpsa 2
0.004860.0050.00502
Jurs Fpsa 3
0.001560.001570.00167
Jurs Pnsa 1
320.126321.547324.355
Jurs Pnsa 2
-299.373-300.702-303.328
Jurs Pnsa 3
-28.3441-28.6742-28.81
Jurs Ppsa 1
23.186523.6696
Jurs Ppsa 3
0.542350.543130.5768
Jurs Wnsa 1
110.058111.003112.727
Jurs Wnsa 2
-102.923-103.807-105.419
Jurs Wnsa 3
-9.78486-9.90475-9.96546
Jurs Wpsa 1
8.058278.137498.17112
Jurs Wpsa 3
0.187490.188490.1983
Num Pi Bonds
0
Tcm Name En
Citrus aurantiumLindenleaf Tickclover* HimaIayan DesertcandIe ;Reed Canary-grass;CapituIum TickcIover*;Spiral Acacia*;Manaplant Alhagi Sweet Secretion;BarIey Germinating Fruit;Hookedhairypod TickcIover ;Tangut MonkshoodZHI KEeremursine
Level1 Name
5.理气药(22-22)6.消食药(8-8)
Admet Psa 2 D
24.167
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.081
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
1.982
Admet Ext Ppb
-6.97978
Drug Likeness
0.733
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.140462.146082.14615
Shadow Xyfrac
0.698380.70591
Shadow Xzfrac
0.702890.703620.70434
Shadow Yzfrac
0.708270.709670.71248
Strain Energy
14.6514.93
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
165.115
Molecular Sasa
362.932
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.862711.8786
Shadow Ylength
6.081326.124686.12557
Shadow Zlength
4.440844.443354.4442
Level1 Name En
digestant medicinalqi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CN(C)CCC1=CC=C(C=C1)O
Molecular Savol
314.831
Molecule Weight
165.235|165.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.36773
Admet Solubility
-1.897
Canonical Smiles
CN(C)CCC1=CC=C(C=C1)O
Herb Alias Names
Hordenine539-15-14-[2-(Dimethylamino)ethyl]phenolAnhaline4-(2-(Dimethylamino)ethyl)phenolN,N-DimethyltyraminePeyocactine4-(2-Dimethylaminoethyl)phenolHordeninCactine
Minimized Energy
-1.36-1.37
Molecular Weight
165.120
Molecular Volume
149.54151.6153.32
Molecular Weight
165.232165.23g/mol
Molecule Formula
C10H15NO
Num Macro Chains
0
Molecular Formula
C10H15NO
Molecular Formula
C10H15NO
Molecular Formula
C10H15NO
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1448.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
47.278
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.713
Admet Ext Hepatotoxic
-5.11658
Admet Unknown Alog P98
0
Molecular Surface Area
203.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
23.47
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
9.2825
Fda Maximum Daily Dose (Fdamdd)
0.443
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0122
Admet Ext Ppb Applicability#Mdpvalue
0.989664
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
7.02563
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.114882
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995048
Quantitative Estimate Of Drug Likeness（Qed）
0.733