Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19342
- Core Entity Id
- 24679
- Source Entity Count
- 1
- Preferred Name
- Formononetin
- Name En
- Pubchem Id
- 5280378
- Smiles Canonical
- COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
- Molecular Formula
- C16H12O4
- Molecular Weight
- 268.2680
- Inchikey
- HKQYGTCOTHHOMP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
- Cas Id
- 485-72-3
- Ob Score
- 69.6739
- Mol Logp
- 3.1742
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7750
- Polar Surface Area
- 55.7600
- Molecular Volume
- 197.2200
- Alogp
- 2.6080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Formononetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Formononetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Formononetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
formononetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沙菀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鸡血藤;香橼;苦蔘;降香;葛根;当归;山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus wilsonii Tanaka; 葛根Pueraria lobata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHA WAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
spatholobus stem; XIANG YUAN; Dalbergia; Sophora flavescens; Radix Puerariae; Angelica sinensis; Sophora tonkinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
47752_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
485-72-3
Role
alias
Source
TCMBank
Preferred
No
Name
485-72-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-72-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-4'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-4'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-4'-methoxy-isoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS027672
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002299
Role
alias
Source
TCMBank
Preferred
No
Name
Biochanin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Biochanin B
Role
alias
Source
TCMBank
Preferred
No
Name
Biochanin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
C00858
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18088
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006319
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-623-9
Role
alias
Source
TCMBank
Preferred
No
Name
Flavosil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavosil
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetin
Role
alias
Source
TCMBank
Preferred
No
Name
Formononetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Formononetol
Role
alias
Source
HERB_v2
Preferred
No
Name
Formononetol
Role
alias
Source
TCMBank
Preferred
No
Name
Isoflavone, 7-hydroxy-4'-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Isoflavone, 7-hydroxy-4'-methoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001263
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000853
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003421
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005989
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001519
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001878
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000853
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017269-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095207-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095207-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095207-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_042081
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_005983
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 93360
Role
alias
Source
TCMBank
Preferred
No
Name
Neochanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Neochanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_139748
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_815287
Role
alias
Source
TCMBank
Preferred
No
Name
SBB016445
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066428.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000639
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM102007
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000223
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000560
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000660
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001429
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000258
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000373
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00176
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00113304
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
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
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
膜荚黄耆Astragalus membranaceus; 蒙古黄耆Astragalus mongholicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Astragalus root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
回回豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI HUI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gram Chickpea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
沙菀子鸡血藤;香橼;苦蔘;降香;葛根;当归;山豆根Citrus wilsonii Tanaka; 葛根Pueraria lobataSHA WAN ZIspatholobus stem; XIANG YUAN; Dalbergia; Sophora flavescens; Radix Puerariae; Angelica sinensis; Sophora tonkinensis47752_FLUKA485-72-34H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)- (9CI)7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone7-Hydroxy-4'-methoxyisoflavone7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one7-hydroxy-3-(4-methoxyphenyl)chromen-4-one7-hydroxy-3-(4-methoxyphenyl)chromone7-hydroxy-4'-methoxy-isoflavoneAIDS027672BSPBio_002299Biochanin BC00858CHEBI:18088DivK1c_006319EINECS 207-623-9FlavosilFormononetolIsoflavone, 7-hydroxy-4'-methoxy-Isoflavone, 7-hydroxy-4'-methoxy- (8CI)KBio1_001263KBio2_000853KBio2_003421KBio2_005989KBio3_001519KBioGR_001878KBioSS_000853NCGC00017269-01NCGC00095207-01NCGC00095207-02NCGC00095207-03NCI60_042081NCIOpen2_005983NSC 93360NeochaninOprea1_139748Oprea1_815287SBB016445SDCCGMLS-0066428.P001SPBio_000639SPECTRUM102007SpecPlus_000223Spectrum2_000560Spectrum3_000660Spectrum4_001429Spectrum5_000258Spectrum_000373TNP00176ZINC0011330413.补虚药(60-62)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaltonifying and replenishing medicinal2.活血调经药(11-11)2.补阳药(22-23)blood-activating menstruationregulating medicinalyang-tonifying medicinal黄耆膜荚黄耆Astragalus membranaceus; 蒙古黄耆Astragalus mongholicusAstragalus root1.补气药(15-15)qi-tonifying medicinal回回豆HUI HUI DOUGram Chickpea
Cross References
Trusted external identifiers retained for this final record.
Cas
485-72-3
Hit
C0083
Herb
HBIN026662
Npass
NPC209560
Tcmid
235197882
Tcmsp
MOL000392MOL010586
Sym Map
SMIT00037SMIT02619
Tcm Id
11953119561195711958119591402114022140231435114352147881478914790147911479214793150831542415425159301593115932159331596217306173101731117312173131731417315173161731717318173191890918910189111891218913189141906919070211332114724251242522425324254242554327
Pub Chem
5280378
Tcmbank
TCMBANKIN038032TCMBANKIN057792TCMBANKIN051954TCMBANKIN052352
Itcmdb Generated
ITX-INGREDIENT-90B0AC381171ITX-INGREDIENT-0A9EC67D3C47ITX-INGREDIENT-418B7807F520
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.9219
Jy
2.00125
Bic
0.72274
Cic
0.77548
Phi
3.19667
Sic
0.82056
Log D
2.249
Sc 0
20
Sc 1
22
Sc 2
31
Alog P
2.608
Chi 0
14.1125
Chi 1
9.68587
Chi 2
8.63153
In Ch I
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Mol Wt
268.268
Pmi X
54.249554.2536
Cas Id
485-72-3
Energy
30.9530.96
Sc 3 C
7
Sc 3 P
42
Smiles
C1([H])=C(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C(c3c(O1)c([H])c(O[H])c([H])c3[H])=Oc1(O[H])c([H])c(OC([H])=C(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.29074
Chi 3 P
7.59915
Chi V 0
10.7908
Chi V 1
6.078
Chi V 2
4.38746
C Count
16
Kappa 1
14.9174
Kappa 2
6.40582
Kappa 3
3.12244
Mol Log P
3.174200000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.897
Chi 3 Ch
0
Dipole X
-0.246840.10213
Dipole Y
0.26020.34321
Dipole Z
-0.000390.00046
Iac Mean
1.40563
In Ch Ikey
HKQYGTCOTHHOMP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
69.6738806169.67388169.674
Suppress
1
Tcm Name
沙菀子鸡血藤;香橼;苦蔘;降香;葛根;当归;山豆根
Admet Bbb
-0.234
Chi V 3 C
0.4802
Chi V 3 P
3.15921
Es Sum D O
12.421
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
44.9804
Jurs Rasa
0.71550.7195
Jurs Rncg
0.22981
Jurs Rncs
11.918112.0166
Jurs Rpcg
0.30526
Jurs Rpcs
2.211892.35935
Jurs Rpsa
0.280490.28449
Jurs Sasa
436.127443.104
Jurs Tasa
312.052318.815
Jurs Tpsa
124.075124.29
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
75.988775.989
Shadow Xz
44.798144.7997
Shadow Yz
17.881617.8827
Shadow Nu
4.645354.64562
Tcm Name2
Citrus wilsonii Tanaka; 葛根Pueraria lobata
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/沙菀子/structure/formononetin.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/鸡血藤/3D/Formononetin.mol2
Reference
6, 2, 6, 243, 372, 379, 658, 660, 1521, 3785, 4095, 5019, 5208, 5508, 5519
Chi V 3 Ch
0
Dipole Mag
0.358090.35865
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
9.389
Es Sum Ss O
10.513
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7481
Kappa 2 Am
5.01512
Kappa 3 Am
2.30899
Num Hdonors
1
Num Chains
4
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
11.634
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.361
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.408
Es Sum Dss C
0.349
Es Sum S Ch3
1.589
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.796-182.256
Jurs Dpsa 3
55.366455.6472
Jurs Fnsa 1
0.700390.70565
Jurs Fnsa 2
-1.09966-1.10792
Jurs Fnsa 3
-0.10735-0.10861
Jurs Fpsa 1
0.294340.2996
Jurs Fpsa 2
0.190730.19414
Jurs Fpsa 3
0.018240.01834
Jurs Pnsa 1
305.461312.68
Jurs Pnsa 2
-479.589-490.923
Jurs Pnsa 3
-47.3666-47.5632
Jurs Ppsa 1
130.424130.666
Jurs Ppsa 3
7.999778.08402
Jurs Wnsa 1
133.22138.55
Jurs Wnsa 2
-209.162-217.53
Jurs Wnsa 3
-20.6579-21.0755
Jurs Wpsa 1
56.986857.7915
Jurs Wpsa 3
3.488923.58206
Num Pi Bonds
0
Tcm Name En
SHA WAN ZIspatholobus stem; XIANG YUAN; Dalbergia; Sophora flavescens; Radix Puerariae; Angelica sinensis; Sophora tonkinensis
Level1 Name
13.补虚药(60-62)8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)2.补阳药(22-23)
Admet Psa 2 D
55.976
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
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
4
Num H Donors
1
Admet Alog P98
2.608
Admet Ext Ppb
-2.00658
Drug Likeness
0.775
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.47893.47893
Shadow Xyfrac
0.71146
Shadow Xzfrac
0.83403
Shadow Yzfrac
0.77777
Strain Energy
32.2832.29
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
268.074
Molecular Sasa
450.326
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.796315.7964
Shadow Ylength
6.761376.76147
Shadow Zlength
3.400283.40044
Level1 Name En
blood-activating and stasis-resolving medicinaltonifying and replenishing medicinal
Level2 Name En
blood-activating menstruationregulating medicinalyang-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
Molecular Savol
401.316
Molecule Weight
268.28
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.35968
Admet Solubility
-3.564
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
Herb Alias Names
485-72-3Biochanin BFormononetol7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one7-Hydroxy-4'-methoxyisoflavone7-hydroxy-3-(4-methoxyphenyl)chromen-4-oneNeochanin4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-Flavosil
Minimized Energy
-1.33
Molecular Volume
197.22199.62
Molecular Weight
268.264
Molecule Formula
C16H12O4
Num Macro Chains
0
Molecular Formula
C16H12O4
Molecular Formula
C16H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
37.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.421
Admet Ext Hepatotoxic
2.31231
Admet Unknown Alog P98
0
Molecular Surface Area
259.91
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.202
Admet Ext Ppb Applicability#Md
9.56379
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.91871
Admet Ext Ppb Applicability#Mdpvalue
0.972263
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
9.67905
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.131389
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.170228