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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6587
- Core Entity Id
- 10500
- Source Entity Count
- 1
- Preferred Name
- 5,6-dihydroxy-7-o-glucoside-flavone
- Name En
- Pubchem Id
- 5320313
- Smiles Canonical
- O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3770
- Inchikey
- IPQKDIRUZHOIOM-IAAKTDFRSA-N
- Inchi
- InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/t14-,17-,19+,20-,21-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.4800
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 312.4700
- Alogp
- 0.4800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6-Dihydroxy-7-O-Glucoside-Flavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,6-Dihydroxy-7-O-Glucoside-Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6-Dihydroxy-7-O-glucoside-flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6-Dihydroxy-7-O-glucoside-flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6-dihydroxy-7-o-glucoside-flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6-dihydroxy-7-o-glucoside-flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oroxin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Baicalein-7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oroxin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
木蝴蝶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU HU DIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Trumpetflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
57396-78-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Baicalein 7-O-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Baicalein-7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Baikalin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516858
Role
alias
Source
itcmdb_public
Preferred
No
Name
OroxinA
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6238244
Role
alias
Source
HERB_v2
Preferred
No
Name
baicalein-7-o-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄苓HUANG QINOroxin ABaicalein-7-o-beta-d-glucopyranoside木蝴蝶MU HU DIEIndian Trumpetflower5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one57396-78-8Baicalein 7-O-glucopyranosideBaicalein-7-O-glucosideBaikalinCHEMBL516858OroxinASCHEMBL6238244
Cross References
Trusted external identifiers retained for this final record.
Cas
57396-78-8
Herb
HBIN011140HBIN017513HBIN038299
Npass
NPC45618
Tcmid
25901210331760
Tcmsp
MOL009754
Sym Map
SMIT18996SMIT10840SMIT14433
Tcm Id
1894
Pub Chem
5320313
Tcmbank
TCMBANKIN042564TCMBANKIN026682
Etcm Ingredient
5,6-Dihydroxy-7-O-glucoside-flavone
Itcmdb Generated
ITX-INGREDIENT-34DFD3FF30C7ITX-INGREDIENT-69D46C19AD07
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.17146
Jx
1.58408
Jy
1.68757
Bic
0.77359
Cic
0.78273
Phi
5.99058
Sic
0.842
Log D
0.449
Sc 0
31
Sc 1
34
Sc 2
50
Type
Other ingredients
Alog P
0.48
Chi 0
22.2837
Chi 1
14.8118
Chi 2
13.6355
Pmi X
390.333
Energy
35.4
Sc 3 C
13
Sc 3 P
70
Smiles
c1(O[H])c(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(OC(c3c([H])c([H])c([H])c([H])c3[H])=C([H])C4=O)c4c1O[H]
Zagreb
168
Chi 3 C
2.30906
Chi 3 P
12.4647
Chi V 0
15.9516
Chi V 1
9.3686
Chi V 2
7.1011
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
4.8
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.559
Chi 3 Ch
0
Dipole X
-4.94926
Dipole Y
2.19631
Dipole Z
0.34251
Iac Mean
1.51759
Is Chiral
0
Suppress
0
Tcm Name
黄苓
Chi V 3 C
0.90331
Chi V 3 P
5.08146
Es Sum D O
12.534
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.5152
Jurs Rncg
0.10339
Jurs Rncs
3.41225
Jurs Rpcg
0.1211
Jurs Rpcs
0.87748
Jurs Rpsa
0.48479
Jurs Sasa
595.846
Jurs Tasa
306.98
Jurs Tpsa
288.866
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
115.372
Shadow Xz
53.0095
Shadow Yz
36.9836
Shadow Nu
3.56445
Tcm Name2
HUANG QIN
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/2407.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.42551
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
59.835
Es Sum Ss O
16.355
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.55331
Kappa 3 Am
3.92134
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.854
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.817
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.175
Es Sum Dss C
-0.395
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
-282.345
Jurs Dpsa 3
127.67
Jurs Fnsa 1
0.73692
Jurs Fnsa 2
-2.80485
Jurs Fnsa 3
-0.19058
Jurs Fpsa 1
0.26307
Jurs Fpsa 2
0.42009
Jurs Fpsa 3
0.02369
Jurs Pnsa 1
439.095
Jurs Pnsa 2
-1671.25
Jurs Pnsa 3
-113.552
Jurs Ppsa 1
156.75
Jurs Ppsa 3
14.1173
Jurs Wnsa 1
261.633
Jurs Wnsa 2
-995.809
Jurs Wnsa 3
-67.6597
Jurs Wpsa 1
93.3991
Jurs Wpsa 3
8.41174
Num Pi Bonds
0
Tcm Name En
Indian Trumpetflower
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.672
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.874
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.48
Admet Ext Ppb
-11.6105
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.7093
Shadow Xyfrac
0.61669
Shadow Xzfrac
0.70519
Shadow Yzfrac
0.70464
Strain Energy
38.35
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
432.106
Molecular Sasa
597.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3688
Shadow Ylength
11.4291
Shadow Zlength
4.59224
Admet Bbb Level
4
Molecular Savol
529.769
Molecule Weight
432.41
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.26491
Admet Solubility
-2.854
Minimized Energy
-2.95
Molecular Weight
432.110
Molecular Volume
312.47
Molecular Weight
432.377
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.148
Admet Ext Hepatotoxic
-4.20864
Admet Unknown Alog P98
0
Molecular Surface Area
390.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
13.3682
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.564
Admet Ext Ppb Applicability#Mdpvalue
0.001474
Molecular Fractional Polar Surface Area
0.425
Admet Ext Hepatotoxic Applicability#Md
12.3078
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
4.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.310