Relationship Network
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Ingredient: 1Target: 2Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16209
- Core Entity Id
- 21186
- Source Entity Count
- 1
- Preferred Name
- Datiscetin
- Name En
- Pubchem Id
- 5281610
- Smiles Canonical
- C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- WCNLFPKXBGWWDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
- Isomeric Smiles
- C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5460
- Polar Surface Area
- 107.2200
- Molecular Volume
- 197.5600
- Alogp
- 1.8720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Datiscetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Datiscetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
datiscetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',3,5,7-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',3,5,7-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,2'-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,2'-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKALBIR
Role
alias
Source
HERB_v2
Preferred
No
Name
AKALBIR
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75107
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75107
Role
alias
Source
itcmdb_public
Preferred
No
Name
Datiscetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Datiscetin
Role
alias
Source
HERB_v2
Preferred
No
Name
M8C5EH705I
Role
alias
Source
itcmdb_public
Preferred
No
Name
M8C5EH705I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M8C5EH705I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M8C5EH705I
Role
alias
Source
itcmdb_public
Preferred
No
Name
滇黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',3,5,7-Tetrahydroxyflavone3,5,7,2'-Tetrahydroxyflavone3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one480-15-94H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-AKALBIRCHEBI:75107M8C5EH705IUNII-M8C5EH705I滇黄芩DIAN HUANG QINYunnan Skullcap
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022713
Npass
NPC256042
Tcm Id
22312
Pub Chem
5281610
Tcmbank
TCMBANKIN034512TCMBANKIN057383
Itcmdb Generated
ITX-INGREDIENT-87A60B870767
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63041
Jx
2.12045
Jy
2.22835
Bic
0.73279
Cic
0.7619
Phi
3.16908
Sic
0.82653
Log D
0.539
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
1.872
Chi 0
15.1459
Chi 1
9.98607
Chi 2
9.43467
In Ch I
InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
Mol Wt
286.239
Pmi X
125.875
Energy
38.98
Sc 3 C
9
Sc 3 P
47
Smiles
C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Zagreb
114
Chi 3 C
1.69492
Chi 3 P
8.09516
Chi V 0
10.5695
Chi V 1
5.98885
Chi V 2
4.46409
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.93345
Mol Log P
2.282400000000001
Sc 3 Ch
0
Alog P Mr
73.734
Chi 3 Ch
0
Dipole X
1.16345
Dipole Y
0.06522
Dipole Z
-0.00014
Iac Mean
1.49186
In Ch Ikey
WCNLFPKXBGWWDS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
滇黄芩
Admet Bbb
-1.308
Chi V 3 C
0.55519
Chi V 3 P
3.08402
Es Sum D O
12.132
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.54413
Jurs Rncg
0.16169
Jurs Rncs
8.45449
Jurs Rpcg
0.23029
Jurs Rpcs
1.61302
Jurs Rpsa
0.45586
Jurs Sasa
432.328
Jurs Tasa
235.247
Jurs Tpsa
197.082
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
77.5621
Shadow Xz
35.8377
Shadow Yz
22.8769
Shadow Nu
3.74303
Tcm Name2
DIAN HUANG QIN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/8309.mol2
Reference
124
Chi V 3 Ch
0
Dipole Mag
1.16528
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
38.911
Es Sum Ss O
5.371
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.16835
Num Hdonors
4
Num Chains
6
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
8.114
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.204
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.827
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
-309.15
Jurs Dpsa 3
78.81
Jurs Fnsa 1
0.85754
Jurs Fnsa 2
-1.91312
Jurs Fnsa 3
-0.16666
Jurs Fpsa 1
0.14245
Jurs Fpsa 2
0.13807
Jurs Fpsa 3
0.01563
Jurs Pnsa 1
370.739
Jurs Pnsa 2
-827.093
Jurs Pnsa 3
-72.0508
Jurs Ppsa 1
61.5892
Jurs Ppsa 3
6.75925
Jurs Wnsa 1
160.281
Jurs Wnsa 2
-357.576
Jurs Wnsa 3
-31.1496
Jurs Wpsa 1
26.6267
Jurs Wpsa 3
2.92221
Num Pi Bonds
0
Tcm Name En
Yunnan Skullcap
Admet Psa 2 D
109.492
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
4
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
6
Num H Donors
4
Admet Alog P98
1.872
Admet Ext Ppb
-2.21724
Drug Likeness
0.546
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
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
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.15092
Shadow Xyfrac
0.7162
Shadow Xzfrac
0.82812
Shadow Yzfrac
0.79069
Strain Energy
32.59
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
286.048
Molecular Sasa
440.795
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7272
Shadow Ylength
8.50897
Shadow Zlength
3.40024
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
395.016
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.46542
Admet Solubility
-2.577
Canonical Smiles
C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
Datiscetin480-15-92',3,5,7-Tetrahydroxyflavone3,5,7,2'-Tetrahydroxyflavone3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-UNII-M8C5EH705IAKALBIRM8C5EH705ICHEBI:75107
Minimized Energy
6.39
Molecular Volume
197.56
Molecular Weight
286.24 g/mol
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.029
Admet Ext Hepatotoxic
1.85267
Admet Unknown Alog P98
0
Molecular Surface Area
257.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.434
Admet Ext Ppb Applicability#Md
10.2336
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.66389
Admet Ext Ppb Applicability#Mdpvalue
0.838657
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
8.9373
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.185541
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.488792