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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 3Target: 8Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23447
- Core Entity Id
- 29245
- Source Entity Count
- 1
- Preferred Name
- Kaempferide
- Name En
- Pubchem Id
- 5281666
- Smiles Canonical
- COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- SQFSKOYWJBQGKQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- 96.2200
- Molecular Volume
- 215.0600
- Alogp
- 2.0980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kaempferide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
kaempferide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methylkaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methylkaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methylkaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methylkaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
491-54-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-54-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Campheride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Campheride
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 4'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 4'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Kampheride
Role
alias
Source
HERB_v2
Preferred
No
Name
Kampheride
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
kaempheride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柽柳;山柰;达耳马威亚柳穿鱼;山奈;藏红花;高良姜;荠菜;十字甲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHENG LIU;SHAN NAI;DA ER MA WEI YA LIU CHUAN YU;SHAN NAI;ZANG HONG HUA;GAO LIANG JIANG;JI CAI;SHI ZHI JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Tamarisk;langa Resurrectionlily;BaIkan ToadfIax;GaIanga ResurrectionI iIy ;Saffron Crocus Stigma;Lesser Galangal;Shepherdspurse ;Stringy Stonecrop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4'- meth- oxy- 3,5,7- trihydroxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58925
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferide anion
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferide(1-)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
高良姜Alpinia officinarum3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one4'-Methylkaempferol4'-O-Methylkaempferol491-54-3CampherideKaempferidKaempferol 4'-methyl etherKampheride17.温里药(11-13)interior-warming medicinalkaempheride柽柳;山柰;达耳马威亚柳穿鱼;山奈;藏红花;高良姜;荠菜;十字甲CHENG LIU;SHAN NAI;DA ER MA WEI YA LIU CHUAN YU;SHAN NAI;ZANG HONG HUA;GAO LIANG JIANG;JI CAI;SHI ZHI JIAChinese Tamarisk;langa Resurrectionlily;BaIkan ToadfIax;GaIanga ResurrectionI iIy ;Saffron Crocus Stigma;Lesser Galangal;Shepherdspurse ;Stringy Stonecrop4'- meth- oxy- 3,5,7- trihydroxy flavone5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olateCHEBI:58925kaempferide anionkaempferide(1-)
Cross References
Trusted external identifiers retained for this final record.
Cas
491-54-3
Herb
HBIN031745
Npass
NPC241838
Tcmid
12012
Tcmsp
MOL004564
Sym Map
SMIT16144SMIT06461
Tcm Id
138121381315270152711679816799
Pub Chem
5281666
Tcmbank
TCMBANKIN018007TCMBANKIN010610TCMBANKIN054606TCMBANKIN061825
Itcmdb Generated
ITX-INGREDIENT-8FF895CE15C9ITX-INGREDIENT-28FB60BE002BITX-INGREDIENT-B19EA9E6C4B3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78875
Jx
2.01652
Jy
2.12272
Bic
0.75775
Cic
0.67067
Phi
3.61229
Sic
0.8496
Log D
0.765
Sc 0
22
Sc 1
24
Sc 2
35
Type
Blood ingredients,Other ingredients
Alog P
2.098
Chi 0
15.853
Chi 1
10.5072
Chi 2
9.69813
In Ch I
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
Mol Wt
300.266
Pmi X
115.783
Energy
32.99
Sc 3 C
9
Sc 3 P
48
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C(O[H])C3=O)c3c(O[H])c1[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.69392
Chi 3 P
8.44165
Chi V 0
11.5305
Chi V 1
6.37163
Chi V 2
4.67544
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
2.585400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.503
Chi 3 Ch
0
Dipole X
-0.19907
Dipole Y
1.42233
Dipole Z
4e-05
Iac Mean
1.48365
In Ch Ikey
SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
高良姜
Admet Bbb
-1.05
Chi V 3 C
0.56984
Chi V 3 P
3.28756
Es Sum D O
12.201
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.57594
Jurs Rncg
0.16549
Jurs Rncs
8.68851
Jurs Rpcg
0.22958
Jurs Rpcs
1.71898
Jurs Rpsa
0.42405
Jurs Sasa
468.421
Jurs Tasa
269.785
Jurs Tpsa
198.636
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.0311
Shadow Xz
42.0902
Shadow Yz
23.3536
Shadow Nu
4.37274
Tcm Name2
CHENG LIU;SHAN NAI;DA ER MA WEI YA LIU CHUAN YU;SHAN NAI;ZANG HONG HUA;GAO LIANG JIANG;JI CAI;SHI ZHI JIA
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/kaempferide.mol2
Reference
6, 660, 658, 4233, 4649, 5532;6658
Chi V 3 Ch
0
Dipole Mag
1.43619
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
29.297
Es Sum Ss O
10.523
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.48898
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.739
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.153
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.437
Es Sum S Ch3
1.521
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.267
Jurs Dpsa 3
78.7489
Jurs Fnsa 1
0.73084
Jurs Fnsa 2
-1.59306
Jurs Fnsa 3
-0.14804
Jurs Fpsa 1
0.26915
Jurs Fpsa 2
0.26167
Jurs Fpsa 3
0.02008
Jurs Pnsa 1
342.344
Jurs Pnsa 2
-746.222
Jurs Pnsa 3
-69.3424
Jurs Ppsa 1
126.077
Jurs Ppsa 3
9.40646
Jurs Wnsa 1
160.361
Jurs Wnsa 2
-349.546
Jurs Wnsa 3
-32.4814
Jurs Wpsa 1
59.0569
Jurs Wpsa 3
4.40618
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
6
Num H Donors
3
Admet Alog P98
2.098
Admet Ext Ppb
-1.98942
Drug Likeness
0.672
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.4971
Shadow Xyfrac
0.6406
Shadow Xzfrac
0.83259
Shadow Yzfrac
0.78787
Strain Energy
33.2
Es Count Ss Ch2
0
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
300.063
Molecular Sasa
467.345
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.868
Shadow Ylength
8.71761
Shadow Zlength
3.40014
Level1 Name En
interior-warming medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
416.702
Molecule Weight
300.28
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.47344
Admet Solubility
-2.932
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
491-54-3Kaempferid4'-Methylkaempferol4'-O-MethylkaempferolKaempferol 4'-methyl etherCampheride3,5,7-Trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-oneKampheride
Minimized Energy
-0.21
Molecular Volume
215.06
Molecular Weight
300.263
Molecule Formula
C16H12O6
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.617
Admet Ext Hepatotoxic
1.41008
Admet Unknown Alog P98
0
Molecular Surface Area
281.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.346
Admet Ext Ppb Applicability#Md
10.5481
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2659
Admet Ext Ppb Applicability#Mdpvalue
0.713925
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
9.89974
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.078213
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.11116