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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27875
- Core Entity Id
- 34168
- Source Entity Count
- 1
- Preferred Name
- Norbellidifolin
- Name En
- Pubchem Id
- 5281626
- Smiles Canonical
- C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O
- Molecular Formula
- C13H8O6
- Molecular Weight
- 260.2010
- Inchikey
- MPXAWSABMVLIBU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
- Isomeric Smiles
- C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- Ob Score
- 58.8230
- 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
Norbellidifolin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Norbellidifodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norbellidifodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norbellidifodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norbellidifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norbellidifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norbellidifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norbellidifodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
norbellidifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
norbellidifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,5,8-Tetrahydroxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,8-Tetrahydroxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,8-Tetrahydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,8-Tetrahydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,8-Tetrahydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,8-Tetrahydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
2980-32-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2980-32-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Demethylbellidifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Demethylbellidifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmethybellidifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmethybellidifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethylbellidifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethylbellidifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthen-9-one, 1,3,5,8-tetrahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1,3,5,8-tetrahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
tetrahydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
tetrahydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
苞萼獐牙菜;田野龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO E ZHANG YA CAI;BAO E ZHANG YA CAI;TIAN YE LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CaIycin Swertia;Meadow Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Norbellidifodin1,3,5,8-Tetrahydroxy-9H-xanthen-9-one1,3,5,8-Tetrahydroxyxanthen-9-one1,3,5,8-Tetrahydroxyxanthone2980-32-7BellidinDemethylbellidifolinDesmethybellidifolinDesmethylbellidifolinXanthen-9-one, 1,3,5,8-tetrahydroxy-tetrahydroxyxanthone苞萼獐牙菜;田野龙胆BAO E ZHANG YA CAI;BAO E ZHANG YA CAI;TIAN YE LONG DANCaIycin Swertia;Meadow Gentian
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037297HBIN037298
Npass
NPC61620
Tcmid
15709
Tcmsp
MOL007968
Sym Map
SMIT09309SMIT16900
Pub Chem
5281626
Tcmbank
TCMBANKIN008451TCMBANKIN017842TCMBANKIN056785
Etcm Ingredient
norbellidifolin
Itcmdb Generated
ITX-INGREDIENT-0820A949A92AITX-INGREDIENT-8AB041705324
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26082
Jx
2.23078
Jy
2.34985
Bic
0.67829
Cic
0.98709
Phi
2.4908
Sic
0.76762
Log D
1.948
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
1.996
Chi 0
13.7317
Chi 1
8.98607
Chi 2
8.75923
In Ch I
InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H
Mol Wt
260.201
Pmi X
117.195
Energy
30.45
Sc 3 C
9
Sc 3 P
45
Smiles
C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O
Zagreb
106
Chi 3 C
1.7132
Chi 3 P
7.42953
Chi V 0
9.41475
Chi V 1
5.32218
Chi V 2
4.07715
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
-1.6734
Dipole Y
-1.50555
Dipole Z
0.00029
Iac Mean
1.50986
In Ch Ikey
MPXAWSABMVLIBU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
58.82358.82338358.82338332
Suppress
0
Tcm Name
苞萼獐牙菜;田野龙胆
Chi V 3 C
0.55417
Chi V 3 P
2.84717
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
0.44202
Jurs Rncg
0.17266
Jurs Rncs
9.06496
Jurs Rpcg
0.2139
Jurs Rpcs
1.5499
Jurs Rpsa
0.55797
Jurs Sasa
393.964
Jurs Tasa
174.14
Jurs Tpsa
219.824
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
69.0565
Shadow Xz
32.7019
Shadow Yz
23.1362
Shadow Nu
3.45298
Tcm Name2
BAO E ZHANG YA CAI;BAO E ZHANG YA CAI;TIAN YE LONG DAN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6360.mol2
Reference
634
Chi V 3 Ch
0
Dipole Mag
2.25098
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
38.381
Es Sum Ss O
5.27
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
4.455
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.135
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
-271.269
Jurs Dpsa 3
82.6066
Jurs Fnsa 1
0.84428
Jurs Fnsa 2
-1.76389
Jurs Fnsa 3
-0.19304
Jurs Fpsa 1
0.15571
Jurs Fpsa 2
0.14794
Jurs Fpsa 3
0.01664
Jurs Pnsa 1
332.616
Jurs Pnsa 2
-694.909
Jurs Pnsa 3
-76.0489
Jurs Ppsa 1
61.3477
Jurs Ppsa 3
6.55768
Jurs Wnsa 1
131.039
Jurs Wnsa 2
-273.769
Jurs Wnsa 3
-29.9605
Jurs Wpsa 1
24.1688
Jurs Wpsa 3
2.58349
Num Pi Bonds
0
Tcm Name En
CaIycin Swertia;Meadow Gentian
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
-3.92169
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
2.75924
Shadow Xyfrac
0.67449
Shadow Xzfrac
0.8192
Shadow Yzfrac
0.7803
Strain Energy
31.97
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
11.7405
Shadow Ylength
8.72041
Shadow Zlength
3.4001
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
362.036
Molecule Weight
262.23
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.20252
Admet Solubility
-2.74
Canonical Smiles
C1=CC(=C2C(=C1O)C(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
2980-32-7Desmethylbellidifolin1,3,5,8-TetrahydroxyxanthoneDemethylbellidifolinBellidin1,3,5,8-Tetrahydroxyxanthen-9-one1,3,5,8-Tetrahydroxy-9H-xanthen-9-onetetrahydroxyxanthoneDesmethybellidifolinXanthen-9-one, 1,3,5,8-tetrahydroxy-
Minimized Energy
-1.52
Molecular Weight
262.050
Molecular Volume
178.35
Molecular Weight
262.23
Num Macro Chains
0
Molecular Formula
C13H10O6
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
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
-0.961
Admet Ext Hepatotoxic
2.85787
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)
0.967
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）
0.462