Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Reference: 10Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14348
- Core Entity Id
- 19115
- Source Entity Count
- 1
- Preferred Name
- Chrysin
- Name En
- Pubchem Id
- 5281607
- Smiles Canonical
- O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
- Molecular Formula
- C15H10O4
- Molecular Weight
- 254.2410
- Inchikey
- RTIXKCRFFJGDFG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
- Cas Id
- 480-40-0
- Ob Score
- 22.6100
- Mol Logp
- 2.8712
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7000
- Polar Surface Area
- 66.7600
- Molecular Volume
- 178.7000
- Alogp
- 2.6520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chrysin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chrysin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Scutellaria baicalensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
480-40-0
Role
alias
Source
HERB_v2
Preferred
No
Name
480-40-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysine
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
FLAVONE, 5,7-DIHYDROXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
FLAVONE, 5,7-DIHYDROXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-407436
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-407436
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
毛白杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO BAI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese White Poplar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
27214_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-diOH-Flavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-phenyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-04-00076 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000087
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001398
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000746
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0233276
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000678
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002514
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003018
Role
alias
Source
TCMBank
Preferred
No
Name
C10028
Role
alias
Source
TCMBank
Preferred
No
Name
C80105_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-480-40-0
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000614
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-549-7
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000614
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000614
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000725
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003293
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005861
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002238
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001200
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000725
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001416
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016456-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094842-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094842-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094842-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094842-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094842-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003886
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000614
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407436
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_045160
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000889
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000889
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000889
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000889
Role
alias
Source
TCMBank
Preferred
No
Name
S00112
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012459
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066586.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000070
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000766
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002897
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500709
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505144
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000753
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001399
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000780
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001503
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000245
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057650
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄芩Scutellaria baicalensis480-40-04H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl-5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one5,7-Dihydroxy-2-phenyl-4H-chromen-4-one5,7-Dihydroxyflavone5,7-dihydroxy-2-phenylchromen-4-oneChrysineFLAVONE, 5,7-DIHYDROXY-NSC-4074362.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal毛白杨MAO BAI YANGChinese White Poplar27214_FLUKA4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl- (9CI)5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one5,7-diOH-Flavone5,7-dihydroxy-2-phenyl-4-chromenone5,7-dihydroxy-2-phenyl-chromen-4-one5,7-dihydroxy-2-phenyl-chromone5-18-04-00076 (Beilstein Handbook Reference)ACon1_000087AIDS-001398BPBio1_000746BRN 0233276BSPBio_000678BSPBio_002514BSPBio_003018C10028C80105_ALDRICHCAS-480-40-0DivK1c_000614EINECS 207-549-7IDI1_000614KBio1_000614KBio2_000725KBio2_003293KBio2_005861KBio3_002238KBioGR_001200KBioSS_000725MEGxp0_001416NCGC00016456-01NCGC00094842-01NCGC00094842-02NCGC00094842-03NCGC00094842-04NCGC00094842-05NCI60_003886NINDS_000614NSC 407436Oprea1_045160Prestwick0_000889Prestwick1_000889Prestwick2_000889Prestwick3_000889S00112SBB012459SDCCGMLS-0066586.P001SMP1_000070SPBio_000766SPBio_002897SPECTRUM1500709SPECTRUM1505144Spectrum2_000753Spectrum3_001399Spectrum4_000780Spectrum5_001503Spectrum_000245ZINC00057650
Cross References
Trusted external identifiers retained for this final record.
Cas
480-40-0
Hit
C1237
Herb
HBIN020447HBIN011307
Npass
NPC78540
Tcmid
360040930
Tcmsp
MOL002560
Sym Map
SMIT00508
Tcm Id
573010390103911039210393103941039512417124181241912420124211242212423124241242513791137921379313794137951424614247142481526416514178091977221795
Pub Chem
5281607
Tcmbank
TCMBANKIN048547TCMBANKIN054125TCMBANKIN058319
Etcm Ingredient
chrysin
Itcmdb Generated
ITX-INGREDIENT-859DFB30CD3FITX-INGREDIENT-992067D9DA97ITX-INGREDIENT-BB5EA5CFAED7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68188
Jx
2.03392
Jy
2.11687
Bic
0.7579
Cic
0.56604
Phi
2.7565
Sic
0.86674
Log D
2.63
Sc 0
19
Sc 1
21
Sc 2
30
Type
Blood ingredients,Other ingredients,Metabolic ingredients,QC ingredients
Alog P
2.652
Chi 0
13.4054
Chi 1
9.14786
Chi 2
8.49814
In Ch I
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Mol Wt
254.241
Pmi X
93.7715
Cas Id
480-40-0
Energy
29.6
Sc 3 C
7
Sc 3 P
40
Smiles
c1([H])c(OC(c2c([H])c([H])c([H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c([H])c1O[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.37119
Chi 3 P
6.93426
Chi V 0
9.82972
Chi V 1
5.70232
Chi V 2
4.17895
C Count
15
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.88
Mol Log P
2.871200000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.434
Chi 3 Ch
0
Dipole X
-1.48598
Dipole Y
-0.24636
Dipole Z
0.00013
Iac Mean
1.41582
In Ch Ikey
RTIXKCRFFJGDFG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.6099707222.61
Suppress
0
Tcm Name
黄芩
Admet Bbb
-0.408
Chi V 3 C
0.46169
Chi V 3 P
2.85292
Es Sum D O
12.003
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
41.0588
Jurs Rasa
0.66837
Jurs Rncg
0.22413
Jurs Rncs
11.6712
Jurs Rpcg
0.29499
Jurs Rpcs
2.13745
Jurs Rpsa
0.33162
Jurs Sasa
414.848
Jurs Tasa
277.272
Jurs Tpsa
137.576
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
71.408
Shadow Xz
35.9274
Shadow Yz
22.9961
Shadow Nu
3.75267
Tcm Name2
MAO BAI YANG
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/chrysin.mol2
Reference
2, 5, 463, 660, 1553, 4415, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
1.50625
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
19.115
Es Sum Ss O
5.57
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7999
Kappa 2 Am
4.43848
Kappa 3 Am
2.08303
Num Hdonors
2
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
11.572
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.534
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.327
Es Sum Dss C
0.042
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
-283.457
Jurs Dpsa 3
60.2872
Jurs Fnsa 1
0.84164
Jurs Fnsa 2
-1.35458
Jurs Fnsa 3
-0.13398
Jurs Fpsa 1
0.15835
Jurs Fpsa 2
0.10376
Jurs Fpsa 3
0.01135
Jurs Pnsa 1
349.153
Jurs Pnsa 2
-561.943
Jurs Pnsa 3
-55.5782
Jurs Ppsa 1
65.6951
Jurs Ppsa 3
4.70893
Jurs Wnsa 1
144.845
Jurs Wnsa 2
-233.121
Jurs Wnsa 3
-23.0565
Jurs Wpsa 1
27.2535
Jurs Wpsa 3
1.95348
Num Pi Bonds
0
Tcm Name En
Scutellaria baicalensis
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
67.861
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
2
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
4
Num H Donors
2
Admet Alog P98
2.652
Admet Ext Ppb
1.58343
Drug Likeness
0.7
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
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
19
Rad Of Gyration
3.02599
Shadow Xyfrac
0.64985
Shadow Xzfrac
0.82812
Shadow Yzfrac
0.78535
Strain Energy
31.32
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
254.058
Molecular Sasa
423.776
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7596
Shadow Ylength
8.61178
Shadow Zlength
3.40012
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
379.63
Molecule Weight
254.25
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.26033
Admet Solubility
-3.259
Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
480-40-05,7-DihydroxyflavoneChrysine5,7-Dihydroxy-2-phenyl-4H-chromen-4-one5,7-dihydroxy-2-phenylchromen-4-one4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl-NSC-407436FLAVONE, 5,7-DIHYDROXY-5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one
Minimized Energy
-1.72
Molecular Weight
254.060
Molecular Volume
178.7
Molecular Weight
254.238
Molecule Formula
C15H10O4
Num Macro Chains
0
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Molecular Formula
C15H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.783
Admet Ext Hepatotoxic
0.738809
Admet Unknown Alog P98
0
Molecular Surface Area
235.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.284
Admet Ext Ppb Applicability#Md
11.3835
Fda Maximum Daily Dose (Fdamdd)
0.424
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6515
Admet Ext Ppb Applicability#Mdpvalue
0.297775
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
10.2721
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.041373
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.048155
Quantitative Estimate Of Drug Likeness（Qed）
0.700