Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 9Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8089
- Core Entity Id
- 12163
- Source Entity Count
- 1
- Preferred Name
- 7,3',4'-trihydroxyflavone
- Name En
- Pubchem Id
- 5322065
- Smiles Canonical
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- PVFGJHYLIHMCQD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
- Cas Id
- 2150-11-0
- Ob Score
- 17.4280
- Mol Logp
- 2.5768
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5910
- Polar Surface Area
- 86.9900
- Molecular Volume
- 192.0700
- Alogp
- 2.4100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,3',4'-Trihydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,3',4'-Trihydroxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,3',4'-trihydroxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,3',4'-trihydroxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
0937AB
Role
alias
Source
TCMBank
Preferred
No
Name
104666-14-0
Role
alias
Source
TCMBank
Preferred
No
Name
15Z
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-4h-1-benzopyran-4-on
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2150-11-0
Role
alias
Source
TCMBank
Preferred
No
Name
2150-11-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2150-11-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',7-Trihydroxyflavon
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',7-Trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',7-Trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',7-Trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2593
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4hlf
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-04-00590 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
7, 3',4'-Trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT15U
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-55730
Role
alias
Source
TCMBank
Preferred
No
Name
AK112316
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016009456
Role
alias
Source
TCMBank
Preferred
No
Name
AX8110111
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50077325
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0253031
Role
alias
Source
TCMBank
Preferred
No
Name
C-57753
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL301624
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL301624
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL301624
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK4E6984
Role
alias
Source
TCMBank
Preferred
No
Name
D0YJ3Q
Role
alias
Source
TCMBank
Preferred
No
Name
DB-045596
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30175836
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0634068
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 7,3',4'-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 7,3',4'-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 7,3',4'-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
KB-221430
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12110042
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39609
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1703428892
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017434
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-004-955-148
Role
alias
Source
TCMBank
Preferred
No
Name
PVFGJHYLIHMCQD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100553
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL34405
Role
alias
Source
TCMBank
Preferred
No
Name
ST056259
Role
alias
Source
TCMBank
Preferred
No
Name
ST24039238
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057766
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6092199
Role
alias
Source
TCMBank
Preferred
No
Name
trihydroxyflavone, 3',4',7-(rg)
Role
alias
Source
TCMBank
Preferred
No
Name
trihydroxyflavone, 7,3',4'-
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',7-trihydroxy flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鸡血藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
spatholobus stem
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
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
白刺花籽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CI HUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vetchleaf Sophora Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0937AB104666-14-015Z2-(3,4-Dihydroxy-phenyl)-7-hydroxy-chromen-4-one2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-7-hydroxy-4-chromenone2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-7-hydroxy-4h-1-benzopyran-4-on2-(3,4-dihydroxyphenyl)-7-hydroxy-chromone2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one2150-11-03',4',7-Trihydroxyflavon3',4',7-Trihydroxyflavone4CN-25934H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-hydroxy-4hlf5-18-04-00590 (Beilstein Handbook Reference)7, 3',4'-TrihydroxyflavoneAC1NT15UAJ-55730AK112316AKOS016009456AX8110111BDBM50077325BRN 0253031C-57753CHEMBL301624CTK4E6984D0YJ3QDB-045596DTXSID30175836FT-0634068Flavone, 7,3',4'-trihydroxy-KB-221430LMPK12110042LS-39609MCULE-1703428892MFCD00017434MolPort-004-955-148PVFGJHYLIHMCQD-UHFFFAOYSA-NQ-100553SCHEMBL34405ST056259ST24039238ZINC00057766ZINC6092199trihydroxyflavone, 3',4',7-(rg)trihydroxyflavone, 7,3',4'-3',4',7-trihydroxy flavone鸡血藤spatholobus stem8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal白刺花籽BAI CI HUA ZIVetchleaf Sophora Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
2150-11-0
Herb
HBIN012906
Npass
NPC70136
Tcmid
21717
Tcmsp
MOL002956
Sym Map
SMIT01096
Pub Chem
5322065
Tcmbank
TCMBANKIN004578TCMBANKIN002608TCMBANKIN051557
Etcm Ingredient
3',4',7-trihydroxy flavone
Itcmdb Generated
ITX-INGREDIENT-039477264CF9ITX-INGREDIENT-F8508112D8CFITX-INGREDIENT-DD5739204B6F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.98054
Jy
2.0667
Bic
0.71005
Cic
0.83774
Phi
2.9621
Sic
0.80616
Log D
2.049
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.41
Chi 0
14.2757
Chi 1
9.54171
Chi 2
9.07862
In Ch I
InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
Mol Wt
270.24
Pmi X
88.4072
Cas Id
2150-11-0
Energy
30.58
Sc 3 C
8
Sc 3 P
42
Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
Zagreb
108
37 Flag
37
Chi 3 C
1.63186
Chi 3 P
7.61975
Chi V 0
10.1996
Chi V 1
5.83661
Chi V 2
4.35885
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
3.12244
Mol Log P
2.576800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.128
Chi 3 Ch
0
Dipole X
0.65461
Dipole Y
3.96341
Dipole Z
0.00021
Iac Mean
1.45914
In Ch Ikey
PVFGJHYLIHMCQD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.42817.4284995717.4285
Suppress
0
Tcm Name
鸡血藤
Admet Bbb
-0.812
Chi V 3 C
0.53591
Chi V 3 P
2.97268
Es Sum D O
11.982
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.54338
Jurs Rncg
0.19503
Jurs Rncs
10.2398
Jurs Rpcg
0.25915
Jurs Rpcs
1.94038
Jurs Rpsa
0.45661
Jurs Sasa
436.926
Jurs Tasa
237.42
Jurs Tpsa
199.506
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
75.4143
Shadow Xz
39.3617
Shadow Yz
22.2526
Shadow Nu
4.12818
Tcm Name2
BAI CI HUA ZI
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/鸡血藤/3D/3',4',7-Trihydroxyflavone.mol2
Reference
561
Chi V 3 Ch
0
Dipole Mag
4.01711
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
28.184
Es Sum Ss O
5.551
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7101
Kappa 2 Am
4.66102
Kappa 3 Am
2.29564
Num Hdonors
3
Num Chains
5
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
8.348
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.485
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.296
Es Sum Dss C
-0.017
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.146
Jurs Dpsa 3
78.2917
Jurs Fnsa 1
0.82974
Jurs Fnsa 2
-1.53505
Jurs Fnsa 3
-0.16661
Jurs Fpsa 1
0.17025
Jurs Fpsa 2
0.12524
Jurs Fpsa 3
0.01258
Jurs Pnsa 1
362.536
Jurs Pnsa 2
-670.702
Jurs Pnsa 3
-72.7946
Jurs Ppsa 1
74.3901
Jurs Ppsa 3
5.4971
Jurs Wnsa 1
158.402
Jurs Wnsa 2
-293.047
Jurs Wnsa 3
-31.8059
Jurs Wpsa 1
32.503
Jurs Wpsa 3
2.40183
Num Pi Bonds
0
Tcm Name En
spatholobus stem
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Admet Psa 2 D
88.677
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
1
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
5
Num H Donors
3
Admet Alog P98
2.41
Admet Ext Ppb
-2.64991
Drug Likeness
0.591
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
1
Es Count Dss C
2
Es Count S Ch3
0
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.42949
Shadow Xyfrac
0.64285
Shadow Xzfrac
0.82472
Shadow Yzfrac
0.78306
Strain Energy
32.47
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
270.053
Molecular Sasa
433.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0366
Shadow Ylength
8.35752
Shadow Zlength
3.40018
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
Molecular Savol
388.762
Molecule Weight
270.25
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.00173
Admet Solubility
-2.983
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O
Herb Alias Names
2150-11-02-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one3',4',7-Trihydroxyflavone2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-oneCHEMBL3016244H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3',4',7- TRIHYDROXY FLAVONE2-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-oneFlavone, 7,3',4'-trihydroxy-
Minimized Energy
-1.89
Molecular Weight
270.050
Molecular Volume
192.07
Molecular Weight
270.24
Molecule Formula
C15H10O5
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.376
Admet Ext Hepatotoxic
0.287224
Admet Unknown Alog P98
0
Molecular Surface Area
246.53
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
11.0885
Fda Maximum Daily Dose (Fdamdd)
0.733
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.23442
Admet Ext Ppb Applicability#Mdpvalue
0.440851
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
8.48738
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.689887
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.710529
Quantitative Estimate Of Drug Likeness（Qed）
0.591