Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19255
- Core Entity Id
- 24582
- Source Entity Count
- 1
- Preferred Name
- Flavonol
- Name En
- Pubchem Id
- 11349
- Smiles Canonical
- C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
- Molecular Formula
- C15H10O3
- Molecular Weight
- 238.2420
- Inchikey
- HVQAJTFOCKOKIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
- Cas Id
- 577-85-5
- Ob Score
- 47.9100
- Mol Logp
- 3.1656
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7080
- Polar Surface Area
- 46.5300
- Molecular Volume
- 173.5500
- Alogp
- 2.5980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavonol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Flavonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Flavonols
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Flavonols
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白屈菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI QU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greater Celandine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-HF
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2-phenylchromone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-2-phenylchromone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-phenyl-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-phenyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-, ion(1-) (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
577-85-5
Role
alias
Source
TCMBank
Preferred
No
Name
577-85-5
Role
alias
Source
HERB_v2
Preferred
No
Name
577-85-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
85481-91-0
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000167
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS001394
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003164
Role
alias
Source
TCMBank
Preferred
No
Name
C01495
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5078
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:71993
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006927
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-416-9
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0001678
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 3-HYDROXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
FLAVONE, 3-HYDROXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavon-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavon-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
Flavon-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 3-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
H4280_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001871
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000808
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003376
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005944
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002384
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002250
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000808
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001695
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00006832
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00006832
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00095653-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 57653
Role
alias
Source
TCMBank
Preferred
No
Name
NSC58585
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_038914
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_692205
Role
alias
Source
TCMBank
Preferred
No
Name
SBB000767
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066736.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001404
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1501012
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000831
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001392
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001432
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001845
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000350
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000328
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T66 BO EVJ CR& DQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057675
Role
alias
Source
TCMBank
Preferred
No
Name
flavonol
Role
alias
Source
TCMBank
Preferred
No
Name
flavonols
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Flavonols白屈菜BAI QU CAIGreater Celandine3-HF3-Hydroxy-2-phenyl-4H-chromen-4-one3-Hydroxy-2-phenylchromone3-Hydroxyflavone3-hydroxy-2-phenyl-4-chromenone3-hydroxy-2-phenyl-4H-1-benzopyran-4-one3-hydroxy-2-phenyl-chromen-4-one3-hydroxy-2-phenyl-chromone3-hydroxy-2-phenylchromen-4-one4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-, ion(1-) (9CI)577-85-585481-91-0ACon1_000167AIDS001394BSPBio_003164C01495CHEBI:5078CHEBI:71993DivK1c_006927EINECS 209-416-9EU-0001678FLAVONE, 3-HYDROXY-Flavon-3-olH4280_SIGMAKBio1_001871KBio2_000808KBio2_003376KBio2_005944KBio3_002384KBioGR_002250KBioSS_000808MEGxp0_001695MFCD00006832NCGC00095653-01NSC 57653NSC58585Oprea1_038914Oprea1_692205SBB000767SDCCGMLS-0066736.P001SPBio_001404SPECTRUM1501012SpecPlus_000831Spectrum2_001392Spectrum3_001432Spectrum4_001845Spectrum5_000350Spectrum_000328WLN: T66 BO EVJ CR& DQZINC00057675
Cross References
Trusted external identifiers retained for this final record.
Cas
577-85-5
Hit
C0078
Herb
HBIN026565HBIN026566
Npass
NPC93730
Tcmid
354817819
Tcmsp
MOL010246
Sym Map
SMIT11307SMIT15400
Tcm Id
11952140124347
Pub Chem
11349
Tcmbank
TCMBANKIN052334TCMBANKIN058316
Itcmdb Generated
ITX-INGREDIENT-4CEF83007754
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.0805
Jx
2.07875
Jy
2.15551
Bic
0.64078
Cic
1.08942
Phi
2.55249
Sic
0.73874
Log D
1.904
Sc 0
18
Sc 1
20
Sc 2
28
Alog P
2.598
Chi 0
12.5352
Chi 1
8.77085
Chi 2
7.72427
In Ch I
InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
Mol Wt
238.242
Pmi X
79.7935
Cas Id
577-85-5
Energy
32.49
Sc 3 C
6
Sc 3 P
39
Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)Oc1([H])c([H])c2c(OC(c3c([H])c([H])c([H])c([H])c3[H])=C(O[H])C2=O)c([H])c1[H]
Zagreb
96
Chi 3 C
0.99039
Chi 3 P
6.97815
Chi V 0
9.45986
Chi V 1
5.57401
Chi V 2
3.9711
Kappa 1
13.005
Kappa 2
5.55102
Kappa 3
2.52465
Mol Log P
3.165600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.651
Chi 3 Ch
0
Dipole X
3.2575
Dipole Y
0.20509
Dipole Z
-0.00029
Iac Mean
1.35815
In Ch Ikey
HVQAJTFOCKOKIN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.9147.91042247.91042242
Suppress
1
Tcm Name
白屈菜
Admet Bbb
-0.095
Chi V 3 C
0.37239
Chi V 3 P
2.80983
Es Sum D O
12.012
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
2
Hbd Count
1
Iac Total
38.0284
Jurs Rasa
0.77876
Jurs Rncg
0.24718
Jurs Rncs
7.94533
Jurs Rpcg
0.33789
Jurs Rpcs
2.69318
Jurs Rpsa
0.22123
Jurs Sasa
396.358
Jurs Tasa
308.67
Jurs Tpsa
87.6871
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.3196
Shadow Xz
35.4413
Shadow Yz
21.2178
Shadow Nu
3.70952
Tcm Name2
BAI QU CAI
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/3098.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.26395
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
9.942
Es Sum Ss O
5.609
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8948
Kappa 2 Am
4.21715
Kappa 3 Am
1.7909
Num Hdonors
1
Num Chains
3
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
15.947
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.534
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.547
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
-317.62
Jurs Dpsa 3
45.1563
Jurs Fnsa 1
0.90067
Jurs Fnsa 2
-1.29418
Jurs Fnsa 3
-0.1021
Jurs Fpsa 1
0.09932
Jurs Fpsa 2
0.06483
Jurs Fpsa 3
0.01183
Jurs Pnsa 1
356.989
Jurs Pnsa 2
-512.957
Jurs Pnsa 3
-40.4671
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
4.68914
Jurs Wnsa 1
141.495
Jurs Wnsa 2
-203.314
Jurs Wnsa 3
-16.0395
Jurs Wpsa 1
15.6041
Jurs Wpsa 3
1.85857
Num Pi Bonds
0
Tcm Name En
Greater Celandine
Admet Psa 2 D
47.046
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
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
3
Num H Donors
1
Admet Alog P98
2.598
Admet Ext Ppb
3.16029
Drug Likeness
0.708
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
18
Rad Of Gyration
2.99771
Shadow Xyfrac
0.68476
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.78888
Strain Energy
32.26
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
238.063
Molecular Sasa
411.889
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6131
Shadow Ylength
7.91009
Shadow Zlength
3.40019
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
Molecular Savol
367.619
Molecule Weight
238.25
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.53092
Admet Solubility
-3.442
Canonical Smiles
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
Herb Alias Names
3-Hydroxyflavone577-85-53-Hydroxy-2-phenyl-4H-chromen-4-oneFlavon-3-ol4H-1-Benzopyran-4-one, 3-hydroxy-2-phenyl-3-Hydroxy-2-phenylchromone3-hydroxy-2-phenylchromen-4-oneFLAVONE, 3-HYDROXY-MFCD00006832
Minimized Energy
0.23
Molecular Volume
173.55
Molecular Weight
238.238238.24 g/mol
Molecule Formula
C15H10O3
Num Macro Chains
0
Molecular Formula
C15H10O3
Molecular Formula
C15H10O3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11307.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.37
Admet Ext Hepatotoxic
-0.015005
Admet Unknown Alog P98
0
Molecular Surface Area
223.84
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.206
Admet Ext Ppb Applicability#Md
10.8741
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.27234
Admet Ext Ppb Applicability#Mdpvalue
0.552549
Molecular Fractional Polar Surface Area
0.207
Admet Ext Hepatotoxic Applicability#Md
10.5068
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.29609
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026367