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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27947
- Core Entity Id
- 34249
- Source Entity Count
- 1
- Preferred Name
- Norswertianin
- Name En
- Pubchem Id
- 5281658
- Smiles Canonical
- C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O
- Molecular Formula
- C13H8O6
- Molecular Weight
- 260.2010
- Inchikey
- RVOUOPDWADMVBA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H
- Isomeric Smiles
- C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O
- Cas Id
- 22172-15-2
- Ob Score
- 92.1425
- Mol Logp
- 1.7686
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3620
- Polar Surface Area
- 107.2200
- Molecular Volume
- 178.3500
- Alogp
- 1.9960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norswertianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Norswertianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norswertianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norswertianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norswertianin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,6,8-Tetrahydroxy-9H-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,6,8-Tetrahydroxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6,8-Tetrahydroxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6,8-Tetrahydroxy-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,6,8-Tetrahydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6,8-Tetrahydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,6,8-Tetrahydroxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,6,8-tetrahydroxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,6,8-tetrahydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,6,8-tetrahydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7,8-Tetrahydroxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7,8-Tetrahydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7,8-Tetrahydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
22172-15-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
22172-15-2
Role
alias
Source
HERB_v2
Preferred
No
Name
22172-15-2
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00185 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,2,6,8-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,2,6,8-tetrahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,2,6,8-tetrahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,2,6,8-tetrahydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYTY
Role
alias
Source
TCMBank
Preferred
No
Name
AK594687
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030562783
Role
alias
Source
TCMBank
Preferred
No
Name
B5PS2Z5JUG
Role
alias
Source
itcmdb_public
Preferred
No
Name
B5PS2Z5JUG
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50155434
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0270047
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0270047
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0270047
Role
alias
Source
TCMBank
Preferred
No
Name
C10088
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7637
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7637
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7637
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL187043
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4E8821
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90176708
Role
alias
Source
TCMBank
Preferred
No
Name
LS-162505
Role
alias
Source
TCMBank
Preferred
No
Name
Norswetianin
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthen-9-one, 1,2,6,8-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
norswertianin
Role
alias
Source
TCMBank
Preferred
No
Name
宿根獐芽菜;日本獐牙菜;普通獐芽菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU GEN ZHANG YA CAI;RI BEN ZHANG YA CAI;PU TONG ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AIpine Bog-swertia;Japanese Swertia*;Common Swertia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,6,8-Tetrahydroxy-9H-xanthen-9-one1,2,6,8-Tetrahydroxy-xanthen-9-one1,2,6,8-Tetrahydroxyxanthone1,2,6,8-tetrahydroxy-9-xanthenone1,2,6,8-tetrahydroxyxanthen-9-one1,3,7,8-Tetrahydroxyxanthone22172-15-25-18-05-00185 (Beilstein Handbook Reference)9H-Xanthen-9-one, 1,2,6,8-tetrahydroxy-9H-Xanthen-9-one, 1,2,6,8-tetrahydroxy- (9CI)AC1NQYTYAK594687AKOS030562783B5PS2Z5JUGBDBM50155434BRN 0270047C10088CHEBI:7637CHEMBL187043CTK4E8821DTXSID90176708LS-162505NorswetianinXanthen-9-one, 1,2,6,8-tetrahydroxy-宿根獐芽菜;日本獐牙菜;普通獐芽菜SU GEN ZHANG YA CAI;RI BEN ZHANG YA CAI;PU TONG ZHANG YA CAIAIpine Bog-swertia;Japanese Swertia*;Common Swertia*
Cross References
Trusted external identifiers retained for this final record.
Cas
22172-15-2
Herb
HBIN037387
Npass
NPC276930
Tcmid
15790
Tcmsp
MOL009338
Sym Map
SMIT10483SMIT16926
Pub Chem
5281658
Tcmbank
TCMBANKIN001990TCMBANKIN056800
Etcm Ingredient
Norswertianin
Itcmdb Generated
ITX-INGREDIENT-8DE84CC4BC70ITX-INGREDIENT-B608583E22E6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30055
Jx
2.2072
Jy
2.32382
Bic
0.68656
Cic
0.94736
Phi
2.4908
Sic
0.77698
Log D
1.829
Sc 0
19
Sc 1
21
Sc 2
32
Alog P
1.996
Chi 0
13.7317
Chi 1
8.98607
Chi 2
8.73729
In Ch I
InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H
Mol Wt
260.201
Pmi X
88.1552
Cas Id
22172-15-2
Energy
31.74
Sc 3 C
9
Sc 3 P
45
Smiles
C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O
Zagreb
106
Chi 3 C
1.70053
Chi 3 P
7.54223
Chi V 0
9.41475
Chi V 1
5.32218
Chi V 2
4.07564
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.27555
Mol Log P
1.768600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
63.592
Chi 3 Ch
0
Dipole X
-0.95363
Dipole Y
2.82152
Dipole Z
0.00035
Iac Mean
1.50986
In Ch Ikey
RVOUOPDWADMVBA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
92.1425018492.14250292.143
Suppress
1
Tcm Name
宿根獐芽菜;日本獐牙菜;普通獐芽菜
Chi V 3 C
0.55341
Chi V 3 P
2.85855
Es Sum D O
12.22
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
4
Iac Total
40.7665
Jurs Rasa
0.4429
Jurs Rncg
0.1727
Jurs Rncs
9.14154
Jurs Rpcg
0.21407
Jurs Rpcs
1.65452
Jurs Rpsa
0.55709
Jurs Sasa
396.995
Jurs Tasa
175.831
Jurs Tpsa
221.164
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
69.1959
Shadow Xz
36.1947
Shadow Yz
21.6228
Shadow Nu
3.83441
Tcm Name2
SU GEN ZHANG YA CAI;RI BEN ZHANG YA CAI;PU TONG ZHANG YA CAI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6391.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.97832
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
38.146
Es Sum Ss O
5.333
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9702
Kappa 2 Am
3.95359
Kappa 3 Am
1.67188
Num Hdonors
4
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
4.658
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.167
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.693
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
-271.884
Jurs Dpsa 3
82.6743
Jurs Fnsa 1
0.84242
Jurs Fnsa 2
-1.75953
Jurs Fnsa 3
-0.19131
Jurs Fpsa 1
0.15757
Jurs Fpsa 2
0.14958
Jurs Fpsa 3
0.01694
Jurs Pnsa 1
334.44
Jurs Pnsa 2
-698.521
Jurs Pnsa 3
-75.9476
Jurs Ppsa 1
62.5553
Jurs Ppsa 3
6.72667
Jurs Wnsa 1
132.771
Jurs Wnsa 2
-277.31
Jurs Wnsa 3
-30.1508
Jurs Wpsa 1
24.8341
Jurs Wpsa 3
2.67045
Num Pi Bonds
0
Tcm Name En
AIpine Bog-swertia;Japanese Swertia*;Common Swertia*
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
1.996
Admet Ext Ppb
-3.5755
Drug Likeness
0.362
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
8
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.86875
Shadow Xyfrac
0.65816
Shadow Xzfrac
0.81649
Shadow Yzfrac
0.78861
Strain Energy
33.19
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
260.032
Molecular Sasa
402.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0375
Shadow Ylength
8.06399
Shadow Zlength
3.40013
Admet Bbb Level
4
Isomeric Smiles
C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
362.036
Molecule Weight
260.21
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.20252
Admet Solubility
-2.747
Canonical Smiles
C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
22172-15-21,3,7,8-Tetrahydroxyxanthone1,2,6,8-Tetrahydroxy-9H-xanthen-9-one1,2,6,8-tetrahydroxyxanthen-9-oneBRN 0270047B5PS2Z5JUG9H-Xanthen-9-one, 1,2,6,8-tetrahydroxy-CHEBI:76371,2,6,8-Tetrahydroxyxanthone
Minimized Energy
-1.45
Molecular Weight
260.030
Molecular Volume
178.35
Molecular Weight
260.2
Num Macro Chains
0
Molecular Formula
C13H8O6
Molecular Formula
C13H8O6
Molecular Formula
C13H8O6
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
10483.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.993
Admet Ext Hepatotoxic
2.56821
Admet Unknown Alog P98
0
Molecular Surface Area
227.15
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
0.476
Admet Ext Ppb Applicability#Md
10.4394
Fda Maximum Daily Dose (Fdamdd)
0.411
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.03462
Admet Ext Ppb Applicability#Mdpvalue
0.761396
Molecular Fractional Polar Surface Area
0.472
Admet Ext Hepatotoxic Applicability#Md
8.55453
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.378225
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.679685
Quantitative Estimate Of Drug Likeness（Qed）
0.362