Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32412
- Core Entity Id
- 39219
- Source Entity Count
- 1
- Preferred Name
- Salvigenin
- Name En
- Pubchem Id
- 161271
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- QCDYOIZVELGOLZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
- Cas Id
- 19103-54-9
- Ob Score
- 49.0659
- Mol Logp
- 3.1914
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7920
- Polar Surface Area
- 74.2200
- Molecular Volume
- 250.7300
- Alogp
- 2.8450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Salvigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Salvigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salvigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Salvigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
19103-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
19103-54-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
19103-54-9
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1814
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Bbenzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one,5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-6,7,4'-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-6,7,4'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-4',6,7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-4',6,7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-4',6,7-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-6,7,4'-trimethoxy-flavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
7-O-methylpectolinarigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-methylpectolinarigenin
Role
alias
Source
TCMBank
Preferred
No
Name
7-O-methylpectolinarigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4P44
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AII
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948589
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50092613
Role
alias
Source
TCMBank
Preferred
No
Name
BG01616899
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL376644
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4E0570
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90172629
Role
alias
Source
TCMBank
Preferred
No
Name
J-012342
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111166
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-705-973
Role
alias
Source
TCMBank
Preferred
No
Name
QCDYOIZVELGOLZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1427018
Role
alias
Source
TCMBank
Preferred
No
Name
V522YCM28A
Role
alias
Source
itcmdb_public
Preferred
No
Name
V522YCM28A
Role
alias
Source
HERB_v2
Preferred
No
Name
W1622
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2561268
Role
alias
Source
TCMBank
Preferred
No
Name
flavone, 5-hydroxy-4',6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
psathyrotin
Role
alias
Source
HERB_v2
Preferred
No
Name
psathyrotin
Role
alias
Source
TCMBank
Preferred
No
Name
psathyrotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
salvigenin
Role
alias
Source
TCMBank
Preferred
No
Name
刘寄奴; 橘皮(陈皮); 猫须草; 甜舌草; 洋蓍草; 赤杨; 水胡满
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI HU MAN; JU PI; MAO XU CAO; TIAN SHE CAO; YANG SHI CAO; CHI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae; Tangerine Pericarp; Spicate Clerodendranthus; Sweet-tongue Lippia*; Common Yarrow; Japanese Alder; Unarmed Glorybower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19103-54-94CN-18144H-1-Bbenzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one,5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-5-Hydroxy-6,7,4'-trimethoxyflavone5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one5-Hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one5-hydroxy-4',6,7-trimethoxyflavone5-hydroxy-6,7,4'-trimethoxy-flavone5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-chromenone5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromone7-O-methylpectolinarigeninAC1L4P44AC1Q6AIIAKOS032948589BDBM50092613BG01616899CHEMBL376644CTK4E0570DTXSID90172629J-012342LMPK12111166MolPort-035-705-973QCDYOIZVELGOLZ-UHFFFAOYSA-NSCHEMBL1427018V522YCM28AW1622ZINC2561268flavone, 5-hydroxy-4',6,7-trimethoxy-psathyrotin刘寄奴; 橘皮(陈皮); 猫须草; 甜舌草; 洋蓍草; 赤杨; 水胡满SHUI HU MAN; JU PI; MAO XU CAO; TIAN SHE CAO; YANG SHI CAO; CHI YANGHerba Artemisiae Anomalae; Tangerine Pericarp; Spicate Clerodendranthus; Sweet-tongue Lippia*; Common Yarrow; Japanese Alder; Unarmed Glorybower8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
19103-54-9
Herb
HBIN042917
Npass
NPC145379
Tcmid
19196
Tcmsp
MOL002915
Sym Map
SMIT05074SMIT17550
Pub Chem
161271
Tcmbank
TCMBANKIN009592TCMBANKIN057794
Itcmdb Generated
ITX-INGREDIENT-244384ADAACE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
1.96241
Jy
2.07888
Bic
0.74144
Cic
0.8129
Phi
4.56733
Sic
0.8227
Log D
2.844
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
2.845
Chi 0
17.2672
Chi 1
11.5832
Chi 2
10.0705
In Ch I
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3
Mol Wt
328.3200000000001
Pmi X
123.211
Cas Id
19103-54-9
Energy
48.17
Sc 3 C
9
Sc 3 P
52
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Zagreb
126
37 Flag
37
Chi 3 C
1.54613
Chi 3 P
9.1061
Chi V 0
13.4526
Chi V 1
7.14916
Chi V 2
5.03722
C Count
18
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.75887
Mol Log P
3.191400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
88.13
Chi 3 Ch
0
Dipole X
-1.19139
Dipole Y
-2.53465
Dipole Z
0.00027
Iac Mean
1.45771
In Ch Ikey
QCDYOIZVELGOLZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.06592649.0659260649.066
Suppress
1
Tcm Name
刘寄奴; 橘皮(陈皮); 猫须草; 甜舌草; 洋蓍草; 赤杨; 水胡满
Admet Bbb
-0.443
Chi V 3 C
0.5565
Chi V 3 P
3.71133
Es Sum D O
12.443
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
5
Hbd Count
1
Iac Total
58.3087
Jurs Rasa
0.76516
Jurs Rncg
0.16574
Jurs Rncs
3.97799
Jurs Rpcg
0.18194
Jurs Rpcs
1.40623
Jurs Rpsa
0.23483
Jurs Sasa
518.304
Jurs Tasa
396.586
Jurs Tpsa
121.718
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
93.4473
Shadow Xz
47.6565
Shadow Yz
24.4394
Shadow Nu
4.87861
Tcm Name2
SHUI HU MAN; JU PI; MAO XU CAO; TIAN SHE CAO; YANG SHI CAO; CHI YANG
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/salvigenin.mol2; /TCM_database/2003_3d_all/7480.mol2
Reference
660, 900, 4508
Chi V 3 Ch
0
Dipole Mag
2.80067
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
10.29
Es Sum Ss O
21.181
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5058
Kappa 2 Am
6.64107
Kappa 3 Am
2.92122
Num Hdonors
1
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
8.617
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.734
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.329
Es Sum Dss C
0.002
Es Sum S Ch3
4.401
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
64.7402
Jurs Dpsa 3
59.0825
Jurs Fnsa 1
0.43754
Jurs Fnsa 2
-0.9436
Jurs Fnsa 3
-0.08539
Jurs Fpsa 1
0.56245
Jurs Fpsa 2
0.59782
Jurs Fpsa 3
0.0286
Jurs Pnsa 1
226.782
Jurs Pnsa 2
-489.072
Jurs Pnsa 3
-44.2538
Jurs Ppsa 1
291.522
Jurs Ppsa 3
14.8287
Jurs Wnsa 1
117.542
Jurs Wnsa 2
-253.488
Jurs Wnsa 3
-22.9369
Jurs Wpsa 1
151.097
Jurs Wpsa 3
7.68575
Num Pi Bonds
0
Tcm Name En
Herba Artemisiae Anomalae; Tangerine Pericarp; Spicate Clerodendranthus; Sweet-tongue Lippia*; Common Yarrow; Japanese Alder; Unarmed Glorybower
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
73.836
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
4
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
1
Admet Alog P98
2.845
Admet Ext Ppb
3.15474
Drug Likeness
0.792
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
1
Es Count Dss C
2
Es Count S Ch3
3
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
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.2619
Shadow Xyfrac
0.62283
Shadow Xzfrac
0.84471
Shadow Yzfrac
0.79468
Strain Energy
39.51
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
328.095
Molecular Sasa
522.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5903
Shadow Ylength
9.04348
Shadow Zlength
3.40062
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Molecular Savol
462.952
Molecule Weight
328.34
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.92167
Admet Solubility
-3.908
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O
Herb Alias Names
19103-54-9psathyrotin5-Hydroxy-6,7,4'-trimethoxyflavone7-O-methylpectolinarigenin5-hydroxy-4',6,7-trimethoxyflavone4H-1-Benzopyran-4-one, 5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-5-hydroxy-6,7,4'-trimethoxy-flavone5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneV522YCM28A
Minimized Energy
8.66
Molecular Volume
250.73
Molecular Weight
328.32
Num Macro Chains
0
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
4
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
5074.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
103.115
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.465
Admet Ext Hepatotoxic
1.54566
Admet Unknown Alog P98
0
Molecular Surface Area
329.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
74.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
10.9801
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.81635
Admet Ext Ppb Applicability#Mdpvalue
0.497168
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
10.823
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.151492
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010718