Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27270
- Core Entity Id
- 33495
- Source Entity Count
- 1
- Preferred Name
- Negletein
- Name En
- Pubchem Id
- 471719
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- ZTHLHHDJRXJGRX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O
- Cas Id
- 29550-13-8
- Ob Score
- 41.1630
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7070
- Polar Surface Area
- 75.9900
- Molecular Volume
- 208.5400
- Alogp
- 2.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Negletein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Negletein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Negletein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
29550-13-8
Role
alias
Source
HERB_v2
Preferred
No
Name
29550-13-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydroxy-7-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydroxy-7-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Methylbaicalein
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylbaicalein
Role
alias
Source
HERB_v2
Preferred
No
Name
Baicalein-7-methylether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baicalein-7-methylether
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL296800
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL296800
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50183736
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50183736
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxybaicalein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-methoxybaicalein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄苓;光叶水苏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-7-methoxy-2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-7-methoxy-2-phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-7-methoxy-2-phenyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS071771
Role
alias
Source
TCMBank
Preferred
No
Name
ST055981
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00039288
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
29550-13-84H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one5,6-Dihydroxy-7-methoxyflavone5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one7-O-MethylbaicaleinBaicalein-7-methyletherCHEMBL296800DTXSID501837367-Methoxybaicalein黄苓;光叶水苏HUANG QIN5,6-dihydroxy-7-methoxy-2-phenyl-4-chromenone5,6-dihydroxy-7-methoxy-2-phenyl-chromen-4-one5,6-dihydroxy-7-methoxy-2-phenyl-chromoneAIDS071771ST055981ZINC00039288
Cross References
Trusted external identifiers retained for this final record.
Cas
29550-13-8
Herb
HBIN036520HBIN013338
Npass
NPC275722
Tcmid
13840
Tcmsp
MOL012108
Sym Map
SMIT12909SMIT16482
Pub Chem
471719
Tcmbank
TCMBANKIN056510TCMBANKIN061448
Itcmdb Generated
ITX-INGREDIENT-B9DE23B63F98
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
2.04012
Jy
2.14286
Bic
0.76398
Cic
0.60737
Phi
3.40385
Sic
0.86171
Log D
2.633
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.636
Chi 0
14.9828
Chi 1
10.1134
Chi 2
9.06655
In Ch I
InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3
Mol Wt
284.267
Pmi X
120.948
Cas Id
29550-13-8
Energy
30.74
Sc 3 C
8
Sc 3 P
46
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)Oc1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c([H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1O[H]
Zagreb
112
Chi 3 C
1.39838
Chi 3 P
8.10783
Chi V 0
11.1606
Chi V 1
6.23734
Chi V 2
4.4901
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.06238
Mol Log P
2.879800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.897
Chi 3 Ch
0
Dipole X
0.32683
Dipole Y
0.04014
Dipole Z
0.00058
Iac Mean
1.44957
In Ch Ikey
ZTHLHHDJRXJGRX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.16341.16328254
Suppress
0
Tcm Name
黄苓;光叶水苏
Admet Bbb
-0.554
Chi V 3 C
0.49333
Chi V 3 P
3.20981
Es Sum D O
12.173
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.68841
Jurs Rncg
0.18352
Jurs Rncs
6.33185
Jurs Rpcg
0.21483
Jurs Rpcs
1.6085
Jurs Rpsa
0.31158
Jurs Sasa
449.784
Jurs Tasa
309.637
Jurs Tpsa
140.147
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.9528
Shadow Xz
38.5651
Shadow Yz
26.8473
Shadow Nu
4.03636
Tcm Name2
HUANG QIN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5358.mol2
Reference
6660
Chi V 3 Ch
0
Dipole Mag
0.32928
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
19.673
Es Sum Ss O
10.603
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.28144
Num Hdonors
2
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
10.499
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.18
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.281
Es Sum Dss C
-0.064
Es Sum S Ch3
1.346
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-141.596
Jurs Dpsa 3
65.0148
Jurs Fnsa 1
0.6574
Jurs Fnsa 2
-1.2804
Jurs Fnsa 3
-0.12459
Jurs Fpsa 1
0.34259
Jurs Fpsa 2
0.3084
Jurs Fpsa 3
0.01996
Jurs Pnsa 1
295.69
Jurs Pnsa 2
-575.903
Jurs Pnsa 3
-56.0367
Jurs Ppsa 1
154.094
Jurs Ppsa 3
8.9782
Jurs Wnsa 1
132.997
Jurs Wnsa 2
-259.032
Jurs Wnsa 3
-25.2044
Jurs Wpsa 1
69.3089
Jurs Wpsa 3
4.03824
Num Pi Bonds
0
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.636
Admet Ext Ppb
4.23892
Drug Likeness
0.707
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
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.87293
Shadow Xyfrac
0.59188
Shadow Xzfrac
0.82608
Shadow Yzfrac
0.80222
Strain Energy
32.92
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7271
Shadow Ylength
9.84051
Shadow Zlength
3.40086
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O
Molecular Savol
410.448
Molecule Weight
284.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.92131
Admet Solubility
-3.415
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O
Herb Alias Names
29550-13-85,6-Dihydroxy-7-methoxyflavoneBaicalein-7-methylether5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one7-O-Methylbaicalein4H-1-Benzopyran-4-one, 5,6-dihydroxy-7-methoxy-2-phenyl-5,6-dihydroxy-7-methoxy-2-phenylchromen-4-oneCHEMBL296800DTXSID50183736
Minimized Energy
-2.18
Molecular Volume
208.54
Molecular Weight
284.26284.263
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.785
Admet Ext Hepatotoxic
-0.095686
Admet Unknown Alog P98
0
Molecular Surface Area
270.53
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
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
11.3931
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8346
Admet Ext Ppb Applicability#Mdpvalue
0.293527
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
11.5197
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00045
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001044