Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 2Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31787
- Core Entity Id
- 38522
- Source Entity Count
- 1
- Preferred Name
- Rhamnazin
- Name En
- Pubchem Id
- 5320945
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- MYMGKIQXYXSRIJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O
- Cas Id
- 552-54-5
- Ob Score
- 47.1410
- 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
- 242.5000
- Alogp
- 2.0810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhamnazin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhamnazin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhamnazin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhamnazin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',7-Di-O-methyl Quercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',7-Di-O-methyl Quercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3',7-Dimethylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',7-Dimethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3',7-Dimethylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,4'-Trihydroxy-7,3'-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
552-54-5
Role
alias
Source
TCMBank
Preferred
No
Name
552-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
552-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,3'-Dimethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3'-Dimethylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS-147836
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_027977
Role
alias
Source
TCMBank
Preferred
No
Name
NSC678106
Role
alias
Source
TCMBank
Preferred
No
Name
Rhamnacine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhamnacine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-276CK9GP9Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-276CK9GP9Y
Role
alias
Source
HERB_v2
Preferred
No
Name
rhamnacene
Role
alias
Source
HERB_v2
Preferred
No
Name
rhamnacene
Role
alias
Source
itcmdb_public
Preferred
No
Name
rhamnazin
Role
alias
Source
TCMBank
Preferred
No
Name
多穗蓼; 甜山竹子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO SUI LIAO; TIAN SHAN ZHU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyspike Knotweed; Dulcin Garcinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3',7-Di-O-methyl Quercetin3',7-Dimethylquercetin3,5,4'-Trihydroxy-7,3'-dimethoxyflavone3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-chromen-4-one3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromen-4-one3,5-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-chromone3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-chromenone3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-552-54-57,3'-DimethylquercetinAIDS-147836Flavone, 3,4',5-trihydroxy-3',7-dimethoxy-NCI60_027977NSC678106RhamnacineUNII-276CK9GP9Yrhamnacene多穗蓼; 甜山竹子DUO SUI LIAO; TIAN SHAN ZHU ZIManyspike Knotweed; Dulcin Garcinia*
Cross References
Trusted external identifiers retained for this final record.
Cas
552-54-5
Herb
HBIN042151
Npass
NPC252933
Tcmid
18659
Tcmsp
MOL000351
Sym Map
SMIT02971
Tcm Id
1128
Pub Chem
5320945
Tcmbank
TCMBANKIN029303TCMBANKIN054113
Itcmdb Generated
ITX-INGREDIENT-42BE3D0D4DED
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
2.04107
Jy
2.16366
Bic
0.74144
Cic
0.8129
Phi
4.28841
Sic
0.8227
Log D
1.023
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
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)8-3-4-10(18)12(5-8)23-2/h3-7,18-19,21H,1-2H3
Mol Wt
330.292
Pmi X
192.002
Cas Id
552-54-5
Energy
33.56
Sc 3 C
10
Sc 3 P
53
Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O
Zagreb
128
Chi 3 C
1.80762
Chi 3 P
9.33958
Chi V 0
12.8614
Chi V 1
6.90067
Chi V 2
5.0152
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
2.594000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.966
Chi 3 Ch
0
Dipole X
2.34701
Dipole Y
2.98606
Dipole Z
0
Iac Mean
1.49947
In Ch Ikey
MYMGKIQXYXSRIJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.14147.14113147.14113124
Suppress
0
Tcm Name
多穗蓼; 甜山竹子
Admet Bbb
-1.196
Chi V 3 C
0.61878
Chi V 3 P
3.60171
Es Sum D O
12.372
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
0.58149
Jurs Rncg
0.14638
Jurs Rncs
5.80329
Jurs Rpcg
0.19362
Jurs Rpcs
1.4497
Jurs Rpsa
0.4185
Jurs Sasa
503.822
Jurs Tasa
292.971
Jurs Tpsa
210.851
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.3425
Shadow Xz
38.9367
Shadow Yz
28.0585
Shadow Nu
4.07933
Tcm Name2
DUO SUI LIAO; TIAN SHAN ZHU ZI
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/7301.mol2
Reference
6, 4422
Chi V 3 Ch
0
Dipole Mag
3.79803
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
29.797
Es Sum Ss O
15.637
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
6.903
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.223
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.549
Es Sum S Ch3
2.78
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-75.8376
Jurs Dpsa 3
84.563
Jurs Fnsa 1
0.57526
Jurs Fnsa 2
-1.41452
Jurs Fnsa 3
-0.1421
Jurs Fpsa 1
0.42473
Jurs Fpsa 2
0.48963
Jurs Fpsa 3
0.02575
Jurs Pnsa 1
289.83
Jurs Pnsa 2
-712.663
Jurs Pnsa 3
-71.5893
Jurs Ppsa 1
213.992
Jurs Ppsa 3
12.9737
Jurs Wnsa 1
146.023
Jurs Wnsa 2
-359.055
Jurs Wnsa 3
-36.0683
Jurs Wpsa 1
107.814
Jurs Wpsa 3
6.53643
Num Pi Bonds
0
Tcm Name En
Manyspike Knotweed; Dulcin Garcinia*
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
2.081
Admet Ext Ppb
-0.352115
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
3.4489
Shadow Xyfrac
0.64285
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80555
Strain Energy
34.42
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
13.8721
Shadow Ylength
10.2427
Shadow Zlength
3.40058
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)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
-3.04668
Admet Solubility
-3.154
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O
Herb Alias Names
552-54-5Rhamnacine3',7-Dimethylquercetin3',7-Di-O-methyl Quercetin7,3'-Dimethylquercetinrhamnacene3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one3,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONEUNII-276CK9GP9Y
Minimized Energy
-0.86
Molecular Volume
242.5
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
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
-2.631
Admet Ext Hepatotoxic
-0.740942
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