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
- 11954
- Core Entity Id
- 16454
- Source Entity Count
- 1
- Preferred Name
- Baicalein
- Name En
- Pubchem Id
- 5281605
- Smiles Canonical
- O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- FXNFHKRTJBSTCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
- Cas Id
- 491-67-8
- Ob Score
- 33.5189
- 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
- 190.3600
- Alogp
- 2.4100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baicalein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Baicalein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Baicalein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Baicalein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
baicalein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Scutellaria baicalensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
491-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-Trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-Trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trihydroxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BaiKalein
Role
alias
Source
HERB_v2
Preferred
No
Name
BaiKalein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biacalein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biacalein
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017459
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00017459
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 661431
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 661431
Role
alias
Source
HERB_v2
Preferred
No
Name
Noroxylin
Role
alias
Source
HERB_v2
Preferred
No
Name
Noroxylin
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
粘毛黄芩;并头黄芩;黄芩;大车前;丽江黄芩;木蝴蝶;甘肃黄芩;滇黄芩;川黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAN MAO HUANG QIN;BING TOU HUANG QIN;HUANG QIN;DA CHE QIAN;LI JIANG HUANG QIN;MU HU DIE;GAN SU HUANG QIN;DIAN HUANG QIN;CHUAN HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Viscidhair Skullcap ;Twinflower Skullcap;Baikal Skullcap;Rippleseed Plantain;Likiang Skullcap;Indian Trumpetflower;Rehder Skullcap ;Yunnan Skullcap ;St. Johnswortleaf Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄芩Scutellaria baicalensis491-67-85,6,7-Trihydroxyflavone5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one5,6,7-trihydroxy-2-phenylchromen-4-oneBaiKaleinBiacaleinMFCD00017459NSC 661431Noroxylin2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal粘毛黄芩;并头黄芩;黄芩;大车前;丽江黄芩;木蝴蝶;甘肃黄芩;滇黄芩;川黄芩ZHAN MAO HUANG QIN;BING TOU HUANG QIN;HUANG QIN;DA CHE QIAN;LI JIANG HUANG QIN;MU HU DIE;GAN SU HUANG QIN;DIAN HUANG QIN;CHUAN HUANG QINViscidhair Skullcap ;Twinflower Skullcap;Baikal Skullcap;Rippleseed Plantain;Likiang Skullcap;Indian Trumpetflower;Rehder Skullcap ;Yunnan Skullcap ;St. Johnswortleaf Skullcap
Cross References
Trusted external identifiers retained for this final record.
Cas
491-67-8
Hit
C1114
Herb
HBIN017508
Npass
NPC239312
Tcmid
2102
Tcmsp
MOL002714
Sym Map
SMIT00164
Tcm Id
6441
Pub Chem
5281605
Tcmbank
TCMBANKIN037094TCMBANKIN051177
Etcm Ingredient
Baicalein
Itcmdb Generated
ITX-INGREDIENT-A1ACF5E5F951ITX-INGREDIENT-B495FC13AC79ITX-INGREDIENT-B2B76AE88532
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64643
Jx
2.0526
Jy
2.1469
Bic
0.74312
Cic
0.67548
Phi
2.9621
Sic
0.8437
Log D
2.369
Sc 0
20
Sc 1
22
Sc 2
32
Type
Blood ingredients,Other ingredients
Alog P
2.41
Chi 0
14.2757
Chi 1
9.57538
Chi 2
8.8755
In Ch I
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
Mol Wt
270.24
Pmi X
92.8464
Cas Id
491-67-8
Energy
30.03
Sc 3 C
8
Sc 3 P
44
Smiles
c1(O[H])c(O[H])c([H])c(OC(c2c([H])c([H])c([H])c([H])c2[H])=C([H])C3=O)c3c1O[H]
Zagreb
108
37 Flag
37
Chi 3 C
1.46741
Chi 3 P
7.80649
Chi V 0
10.1996
Chi V 1
5.84857
Chi V 2
4.30696
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.84504
Mol Log P
2.576800000000001
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
-0.69961
Dipole Y
0.96106
Dipole Z
0.00029
Iac Mean
1.45914
In Ch Ikey
FXNFHKRTJBSTCS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.5189186933.519
Suppress
0
Tcm Name
黄芩
Admet Bbb
-0.812
Chi V 3 C
0.49896
Chi V 3 P
3.00474
Es Sum D O
12.044
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
0.60284
Jurs Rncg
0.18274
Jurs Rncs
8.61541
Jurs Rpcg
0.22642
Jurs Rpcs
1.74999
Jurs Rpsa
0.39715
Jurs Sasa
429.493
Jurs Tasa
258.916
Jurs Tpsa
170.577
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.977
Shadow Xz
38.7829
Shadow Yz
22.8246
Shadow Nu
4.0525
Tcm Name2
ZHAN MAO HUANG QIN;BING TOU HUANG QIN;HUANG QIN;DA CHE QIAN;LI JIANG HUANG QIN;MU HU DIE;GAN SU HUANG QIN;DIAN HUANG QIN;CHUAN HUANG QIN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/baicalein.mol2
Reference
2, 4, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.18873
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
28.624
Es Sum Ss O
5.514
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7101
Kappa 2 Am
4.66102
Kappa 3 Am
2.08067
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
10.057
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.448
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.23
Es Sum Dss C
-0.19
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
-223.229
Jurs Dpsa 3
73.5437
Jurs Fnsa 1
0.75987
Jurs Fnsa 2
-1.48884
Jurs Fnsa 3
-0.15632
Jurs Fpsa 1
0.24012
Jurs Fpsa 2
0.20509
Jurs Fpsa 3
0.01491
Jurs Pnsa 1
326.361
Jurs Pnsa 2
-639.443
Jurs Pnsa 3
-67.1379
Jurs Ppsa 1
103.132
Jurs Ppsa 3
6.40581
Jurs Wnsa 1
140.17
Jurs Wnsa 2
-274.636
Jurs Wnsa 3
-28.8352
Jurs Wpsa 1
44.2943
Jurs Wpsa 3
2.75125
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
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
1.36535
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
2.84791
Shadow Xyfrac
0.63464
Shadow Xzfrac
0.82769
Shadow Yzfrac
0.78294
Strain Energy
31.79
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
13.7799
Shadow Ylength
8.57331
Shadow Zlength
3.40034
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
Molecular Savol
388.762
Molecule Weight
270.25
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.75215
Admet Solubility
-2.976
Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
Herb Alias Names
491-67-85,6,7-TrihydroxyflavoneNoroxylin5,6,7-trihydroxy-2-phenyl-4H-chromen-4-oneBiacaleinBaiKalein5,6,7-trihydroxy-2-phenylchromen-4-oneMFCD00017459NSC 661431
Minimized Energy
-1.76
Molecular Weight
270.050
Molecular Volume
190.36
Molecular Weight
270.237
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
-2.272
Admet Ext Hepatotoxic
0.158627
Admet Unknown Alog P98
0
Molecular Surface Area
246.46
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
1
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
11.4448
Fda Maximum Daily Dose (Fdamdd)
0.084
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1351
Admet Ext Ppb Applicability#Mdpvalue
0.271091
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
10.3174
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.017169
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.043063
Quantitative Estimate Of Drug Likeness（Qed）
0.591