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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27301
- Core Entity Id
- 33530
- Source Entity Count
- 1
- Preferred Name
- Neobaicalein
- Name En
- Pubchem Id
- 124211
- Smiles Canonical
- COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- GMQFOKBGMKVUQZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3
- Isomeric Smiles
- COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O
- Cas Id
- 55084-08-7
- Ob Score
- 104.3446
- Mol Logp
- 2.9056
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7020
- Polar Surface Area
- 103.6800
- Molecular Volume
- 298.0600
- Alogp
- 2.5860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
NEOBAICALEIN
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neobaicalein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neobaicalein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neobaicalein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Skullcapflavone II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Skullcapflavone Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Skullcapflavone ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Skullcapflavone ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄苓; 滇黄芩; 粘毛黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN; DIAN HUANG QIN; ZHAN MAO HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
root of Baikal Skullcap; Yunnan Skullcap; Viscidhair Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
55084-08-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
55084-08-7
Role
alias
Source
HERB_v2
Preferred
No
Name
55084-08-7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3Y1Y
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AIS
Role
alias
Source
TCMBank
Preferred
No
Name
BV62EAN2VM
Role
alias
Source
HERB_v2
Preferred
No
Name
BV62EAN2VM
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10183
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9061
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9061
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9061
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465561
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10203606
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10203606
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10203606
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111423
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5710725548
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-937-105
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_040650
Role
alias
Source
TCMBank
Preferred
No
Name
NP-016391
Role
alias
Source
TCMBank
Preferred
No
Name
NSC717846
Role
alias
Source
TCMBank
Preferred
No
Name
Neobaicalein
Role
alias
Source
HERB_v2
Preferred
No
Name
Neobaicalein
Role
alias
Source
TCMBank
Preferred
No
Name
Neobaicalein
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3960981
Role
alias
Source
TCMBank
Preferred
No
Name
Scullcapflavone II
Role
alias
Source
TCMBank
Preferred
No
Name
Scullcapflavone II
Role
alias
Source
HERB_v2
Preferred
No
Name
Scullcapflavone II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skullcapflavon II
Role
alias
Source
TCMBank
Preferred
No
Name
Skullcapflavone II
Role
alias
Source
HERB_v2
Preferred
No
Name
Skullcapflavone II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skullcapflavone II, >=90% (LC/MS-UV)
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC899074
Role
alias
Source
TCMBank
Preferred
No
Name
skullcapflavone ii
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Skullcapflavone II黄苓; 滇黄芩; 粘毛黄芩HUANG QIN; DIAN HUANG QIN; ZHAN MAO HUANG QINroot of Baikal Skullcap; Yunnan Skullcap; Viscidhair Skullcap4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavone5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromen-4-one5-hydroxy-2-(2-hydroxy-6-methoxy-phenyl)-6,7,8-trimethoxy-chromone5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4-chromenone5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-4H-1-benzopyran-4-one5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-one55084-08-7AC1L3Y1YAC1Q6AISBV62EAN2VMC10183CHEBI:9061CHEMBL465561DTXSID10203606LMPK12111423MCULE-5710725548MolPort-019-937-105NCI60_040650NP-016391NSC717846SCHEMBL3960981Scullcapflavone IISkullcapflavon IISkullcapflavone II, >=90% (LC/MS-UV)ZINC899074
Cross References
Trusted external identifiers retained for this final record.
Cas
55084-08-7
Herb
HBIN036559HBIN044192
Npass
NPC92659
Tcmid
19993
Tcmsp
MOL002927MOL002934
Sym Map
SMIT05083SMIT05086SMIT17735
Tcm Id
1162411625938
Pub Chem
124211
Tcmbank
TCMBANKIN057261TCMBANKIN061864
Etcm Ingredient
NEOBAICALEIN
Itcmdb Generated
ITX-INGREDIENT-165CC91FAAC4ITX-INGREDIENT-2B1A2FC43129ITX-INGREDIENT-4AF45374E026
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64377
Jx
2.14639
Jy
2.29942
Bic
0.69945
Cic
1.11111
Phi
5.4912
Sic
0.76632
Log D
2.586
Sc 0
27
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
2.586
Chi 0
19.7148
Chi 1
12.9763
Chi 2
11.1793
In Ch I
InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3
Mol Wt
374.3450000000001
Pmi X
217.716
Cas Id
55084-08-7
Energy
85.4
Sc 3 C
11
Sc 3 P
62
Smiles
COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)Oc1(OC([H])([H])[H])c(OC([H])([H])[H])c(OC(c2c(O[H])c([H])c([H])c([H])c2OC([H])([H])[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
142
Chi 3 C
1.76374
Chi 3 P
10.2519
Chi V 0
15.1533
Chi V 1
7.83044
Chi V 2
5.48177
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
3.89594
Mol Log P
2.905600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.287
Chi 3 Ch
0
Dipole X
-0.06509
Dipole Y
-0.70757
Dipole Z
0.02153
Iac Mean
1.49698
In Ch Ikey
GMQFOKBGMKVUQZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
104.3446052104.34569.5169.5104339869.510434;104.344605
Suppress
01
Tcm Name
黄苓; 滇黄芩; 粘毛黄芩
Admet Bbb
-0.994
Chi V 3 C
0.62635
Chi V 3 P
4.10115
Es Sum D O
12.746
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
2
Iac Total
67.3641
Jurs Rasa
0.75557
Jurs Rncg
0.12807
Jurs Rncs
3.29336
Jurs Rpcg
0.13155
Jurs Rpcs
0.95324
Jurs Rpsa
0.24442
Jurs Sasa
538.306
Jurs Tasa
406.73
Jurs Tpsa
131.575
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
105.159
Shadow Xz
44.0227
Shadow Yz
30.0074
Shadow Nu
3.88476
Tcm Name2
HUANG QIN; DIAN HUANG QIN; ZHAN MAO HUANG QIN
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/7770.mol2
Reference
2, 658, 660, 900, 5369, 5508
Chi V 3 Ch
0
Dipole Mag
0.71087
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
20.719
Es Sum Ss O
26.822
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3349
Kappa 2 Am
7.66814
Kappa 3 Am
3.09032
Num Hdonors
2
Num Chains
8
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
4.643
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.193
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.143
Es Sum Dss C
-0.528
Es Sum S Ch3
5.476
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
100.773
Jurs Dpsa 3
66.7516
Jurs Fnsa 1
0.40639
Jurs Fnsa 2
-1.14266
Jurs Fnsa 3
-0.08844
Jurs Fpsa 1
0.5936
Jurs Fpsa 2
0.87306
Jurs Fpsa 3
0.03556
Jurs Pnsa 1
218.766
Jurs Pnsa 2
-615.098
Jurs Pnsa 3
-47.6072
Jurs Ppsa 1
319.539
Jurs Ppsa 3
19.1444
Jurs Wnsa 1
117.763
Jurs Wnsa 2
-331.111
Jurs Wnsa 3
-25.6272
Jurs Wpsa 1
172.01
Jurs Wpsa 3
10.3056
Num Pi Bonds
0
Tcm Name En
root of Baikal Skullcap; Yunnan Skullcap; Viscidhair Skullcap
Admet Psa 2 D
103.582
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
5
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
8
Num H Donors
2
Admet Alog P98
2.586
Admet Ext Ppb
-1.13693
Drug Likeness
0.702
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
4
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.04321
Shadow Xyfrac
0.68871
Shadow Xzfrac
0.77266
Shadow Yzfrac
0.76346
Strain Energy
46.33
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
374.1
Molecular Sasa
568.519
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8773
Shadow Ylength
10.2632
Shadow Zlength
3.82965
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O
Molecular Savol
502.903
Molecule Weight
374.37
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29158
Admet Solubility
-3.838
Canonical Smiles
COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O
Herb Alias Names
Skullcapflavone II55084-08-7Scullcapflavone II5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavoneCHEBI:9061BV62EAN2VM5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxychromen-4-oneDTXSID102036064H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-6,7,8-trimethoxy-
Minimized Energy
39.07
Molecular Weight
374.100
Molecular Volume
298.06
Molecular Weight
374.34374.341
Molecule Formula
C19H18O8
Num Macro Chains
0
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5083.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.771
Admet Ext Hepatotoxic
1.549
Admet Unknown Alog P98
0
Molecular Surface Area
376.58
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
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.254
Admet Ext Ppb Applicability#Md
11.4987
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0354
Admet Ext Ppb Applicability#Mdpvalue
0.248748
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
11.1615
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000024
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003662
Quantitative Estimate Of Drug Likeness（Qed）
0.702