Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28497
- Core Entity Id
- 34860
- Source Entity Count
- 1
- Preferred Name
- Ombuin
- Name En
- Pubchem Id
- 5320287
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- BWORNNDZQGOKBY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
- Cas Id
- 529-40-8
- Ob Score
- 14.1267
- Mol Logp
- 2.5940
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6770
- Polar Surface Area
- 105.4500
- Molecular Volume
- 242.1500
- Alogp
- 2.0810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ombuin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ombuin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ombuin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ombuin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,3'-Trihydroxy-7,4'-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-Dimethoxy-3,3',5-trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-Dimethoxy-3,3',5-trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',7-Dimethoxy-3,3',5-trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',7-Dimethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-Dimethylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
4',7-Dimethylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00498 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
529-40-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-40-8
Role
alias
Source
HERB_v2
Preferred
No
Name
529-40-8
Role
alias
Source
TCMBank
Preferred
No
Name
7,4'-Di-O-methylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
7,4'-Di-O-methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
7,4'-Di-O-methylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-dimethylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZAJ
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-071739
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap529-40-8
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240614
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0338215
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67493
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL75589
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL75589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL75589
Role
alias
Source
HERB_v2
Preferred
No
Name
CJ-26550
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8J0348
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00200942
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112652
Role
alias
Source
TCMBank
Preferred
No
Name
LS-68977
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-131
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 675952
Role
alias
Source
TCMBank
Preferred
No
Name
OMBUINE
Role
alias
Source
TCMBank
Preferred
No
Name
OMBUINE
Role
alias
Source
HERB_v2
Preferred
No
Name
OMBUINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 4',7-dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin-7,4'-Dimethyl Ether
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1252211
Role
alias
Source
TCMBank
Preferred
No
Name
ST24041236
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Z3K3F0YR3W
Role
alias
Source
TCMBank
Preferred
No
Name
Z3K3F0YR3W
Role
alias
Source
HERB_v2
Preferred
No
Name
Z3K3F0YR3W
Role
alias
Source
TCMBank
Preferred
No
Name
Z3K3F0YR3W
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1645590
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferol-7,4'-dimethylether
Role
alias
Source
TCMBank
Preferred
No
Name
ombuin
Role
alias
Source
TCMBank
Preferred
No
Name
quercetin 7,4'-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin 7,4'-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
ombuine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
广霍香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pogostemon cablin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
绞股蓝;广藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO GU LAN;GUANG HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fiveleaf Gynostemma;CabIin PatchouIi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,3'-Trihydroxy-7,4'-dimethoxyflavone3,5-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-methoxy-chromone3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4-chromenone3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-4H-chromen-4-one3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one4',7-Dimethoxy-3,3',5-trihydroxyflavone4',7-Dimethylquercetin4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-18-05-00498 (Beilstein Handbook Reference)529-40-87,4'-Di-O-methylquercetin7,4'-dimethylquercetinAC1NSZAJAIDS-071739Ambap529-40-8BDBM50240614BRN 0338215CHEBI:67493CHEMBL75589CJ-26550CTK8J0348DTXSID00200942FLAVONE, 4',7-DIMETHOXY-3,3',5-TRIHYDROXY-LMPK12112652LS-68977MolPort-039-338-131NSC 675952OMBUINEQuercetin 4',7-dimethyl etherQuercetin-7,4'-Dimethyl EtherSCHEMBL1252211ST24041236UNII-Z3K3F0YR3WZ3K3F0YR3WZINC1645590kaempferol-7,4'-dimethyletherquercetin 7,4'-dimethyl ether广霍香Pogostemon cablin16.化湿药(9-9)dampness-resolving medicinal绞股蓝;广藿香JIAO GU LAN;GUANG HUO XIANGFiveleaf Gynostemma;CabIin PatchouIi
Cross References
Trusted external identifiers retained for this final record.
Cas
529-40-8
Herb
HBIN038089
Npass
NPC200740
Tcmid
16082
Tcmsp
MOL005888
Sym Map
SMIT07582SMIT16998
Tcm Id
208923485
Pub Chem
5320287
Tcmbank
TCMBANKIN043278TCMBANKIN033615TCMBANKIN053156
Itcmdb Generated
ITX-INGREDIENT-785FDA94E4ACITX-INGREDIENT-FE16AEB1E4A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
2.02399
Jy
2.14501
Bic
0.74144
Cic
0.8129
Phi
4.28841
Sic
0.8227
Log D
1.386
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
2.081
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.3969
In Ch I
InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3
Mol Wt
330.292
Pmi X
151.86
Cas Id
529-40-8
Energy
37.37
Sc 3 C
10
Sc 3 P
53
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Zagreb
128
37 Flag
37
Chi 3 C
1.80762
Chi 3 P
9.32407
Chi V 0
12.8614
Chi V 1
6.90067
Chi V 2
5.0152
C Count
17
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
2.594000000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.966
Chi 3 Ch
0
Dipole X
0.64011
Dipole Y
3.62273
Dipole Z
-0.00033
Iac Mean
1.49947
In Ch Ikey
BWORNNDZQGOKBY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.126676514.12667714.127
Suppress
1
Tcm Name
广霍香
Admet Bbb
-1.196
Chi V 3 C
0.61878
Chi V 3 P
3.60084
Es Sum D O
12.352
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
56.9799
Jurs Rasa
0.5945
Jurs Rncg
0.14638
Jurs Rncs
5.86603
Jurs Rpcg
0.19362
Jurs Rpcs
1.4497
Jurs Rpsa
0.40549
Jurs Sasa
502.547
Jurs Tasa
298.768
Jurs Tpsa
203.779
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.3641
Shadow Xz
43.6985
Shadow Yz
26.9983
Shadow Nu
4.53522
Tcm Name2
JIAO GU LAN;GUANG HUO XIANG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/16.化湿药(9-9)/广霍香/structure/ombuin.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
3.67885
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
29.976
Es Sum Ss O
15.548
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4672
Kappa 2 Am
6.25013
Kappa 3 Am
2.79401
Num Hdonors
3
Num Chains
7
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
6.947
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.142
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.605
Es Sum S Ch3
2.804
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-80.8422
Jurs Dpsa 3
82.1518
Jurs Fnsa 1
0.58043
Jurs Fnsa 2
-1.42723
Jurs Fnsa 3
-0.13812
Jurs Fpsa 1
0.41956
Jurs Fpsa 2
0.48367
Jurs Fpsa 3
0.02535
Jurs Pnsa 1
291.695
Jurs Pnsa 2
-717.248
Jurs Pnsa 3
-69.4116
Jurs Ppsa 1
210.852
Jurs Ppsa 3
12.7402
Jurs Wnsa 1
146.59
Jurs Wnsa 2
-360.451
Jurs Wnsa 3
-34.8826
Jurs Wpsa 1
105.963
Jurs Wpsa 3
6.40254
Num Pi Bonds
0
Tcm Name En
Pogostemon cablin
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
106.537
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
3
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
7
Num H Donors
3
Admet Alog P98
2.082
Admet Ext Ppb
-0.698298
Drug Likeness
0.677
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
2
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.6178
Shadow Xyfrac
0.60025
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.80444
Strain Energy
33.24
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
330.074
Molecular Sasa
503.531
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4214
Shadow Ylength
9.86997
Shadow Zlength
3.40035
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Molecular Savol
447.52
Molecule Weight
330.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.4384
Admet Solubility
-3.138
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
Herb Alias Names
529-40-84',7-Dimethoxy-3,3',5-trihydroxyflavone4',7-Dimethylquercetin7,4'-Di-O-methylquercetinOMBUINE3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-oneZ3K3F0YR3WCHEMBL75589quercetin 7,4'-dimethyl ether
Minimized Energy
4.13
Molecular Volume
242.15
Molecular Weight
330.29
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7582.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.633
Admet Ext Hepatotoxic
0.57527
Admet Unknown Alog P98
0
Molecular Surface Area
317.22
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
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.333
Admet Ext Ppb Applicability#Md
10.6829
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0638
Admet Ext Ppb Applicability#Mdpvalue
0.649905
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
9.9411
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.106489
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.102035