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Herb: 5Ingredient: 1Target: 9Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12138
- Core Entity Id
- 16661
- Source Entity Count
- 1
- Preferred Name
- Bellidofolin
- Name En
- Pubchem Id
- 5281623
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O
- Molecular Formula
- C14H10O6
- Molecular Weight
- 274.2280
- Inchikey
- JDIORNFCMMYMLF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O
- Cas Id
- 2798-25-6
- Ob Score
- 27.1019
- Mol Logp
- 2.0716
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4640
- Polar Surface Area
- 96.2200
- Molecular Volume
- 196.5300
- Alogp
- 2.2220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bellidofolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bellidofolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bellidofolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,5,8-Trihydroxy-3-methoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,8-Trihydroxy-3-methoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,8-trihydroxy-3-methoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,8-trihydroxy-3-methoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2798-25-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2798-25-6
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-1,5,8-trihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-1,5,8-trihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellidifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellidifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bellidifoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellidifoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Bellidifolium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellidifolium
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3008
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3008
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 3-methoxy-1,5,8-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthen-9-one, 3-methoxy-1,5,8-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bellidifodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乳白龙胆;其瑞塔獐牙菜;田野龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU BAI LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Milky Gentian*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5,8-trihydroxy-3-methoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,8-trihydroxy-3-methoxy-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,8-trihydroxy-3-methoxy-xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxy-1,5,8-trihydroxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxy-1,5,8-trihyroxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00193 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS011180
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0288441
Role
alias
Source
TCMBank
Preferred
No
Name
C10053
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5471
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5,8-Trihydroxy-3-methoxy-9H-xanthen-9-one1,5,8-trihydroxy-3-methoxyxanthen-9-one2798-25-63-Methoxy-1,5,8-trihydroxyxanthone9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy-BellidifolinBellidifolineBellidifoliumCHEBI:3008Xanthen-9-one, 3-methoxy-1,5,8-trihydroxy-Bellidifodin乳白龙胆;其瑞塔獐牙菜;田野龙胆RU BAI LONG DANMilky Gentian*1,5,8-trihydroxy-3-methoxy-9-xanthenone1,5,8-trihydroxy-3-methoxy-xanthen-9-one1,5,8-trihydroxy-3-methoxy-xanthone3-Methoxy-1,5,8-trihydroxyxanthen-9-one3-Methoxy-1,5,8-trihyroxyxanthen-9-one5-18-05-00193 (Beilstein Handbook Reference)9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy- (9CI)AIDS011180BRN 0288441C10053CCRIS 5471
Cross References
Trusted external identifiers retained for this final record.
Cas
2798-25-6
Herb
HBIN017728HBIN017727
Npass
NPC199100
Tcmid
2220
Tcmsp
MOL007969
Sym Map
SMIT09310
Pub Chem
5281623
Tcmbank
TCMBANKIN055220TCMBANKIN061732
Etcm Ingredient
Bellidifodin
Itcmdb Generated
ITX-INGREDIENT-75EF5A63BDA0ITX-INGREDIENT-B9A756D6F9D5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
2.18326
Jy
2.30801
Bic
0.73002
Cic
0.77548
Phi
2.89398
Sic
0.82056
Log D
1.892
Sc 0
20
Sc 1
22
Sc 2
33
Type
Other ingredients
Alog P
2.222
Chi 0
14.4388
Chi 1
9.52407
Chi 2
8.92833
In Ch I
InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
Mol Wt
274.228
Pmi X
131.191
Cas Id
2798-25-6
Energy
30.35
Sc 3 C
9
Sc 3 P
47
Smiles
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)Oc1(OC([H])([H])[H])c([H])c(Oc(c(O[H])c([H])c([H])c2O[H])c2C3=O)c3c(O[H])c1[H]
Zagreb
110
Chi 3 C
1.62865
Chi 3 P
7.86881
Chi V 0
10.3758
Chi V 1
5.71094
Chi V 2
4.25878
Kappa 1
14.9174
Kappa 2
5.65289
Kappa 3
2.49343
Mol Log P
2.071600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.361
Chi 3 Ch
0
Dipole X
0.05149
Dipole Y
-1.66825
Dipole Z
0.00032
Iac Mean
1.50582
In Ch Ikey
JDIORNFCMMYMLF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.1019163227.102
Suppress
0
Tcm Name
乳白龙胆;其瑞塔獐牙菜;田野龙胆
Admet Bbb
-1.012
Chi V 3 C
0.54767
Chi V 3 P
3.07163
Es Sum D O
12.349
Es Sum T N
0
E Adj Equ
278.124
E Adj Mag
398.93
Hba Count
3
Hbd Count
3
Iac Total
45.1747
Jurs Rasa
0.54461
Jurs Rncg
0.17328
Jurs Rncs
6.79535
Jurs Rpcg
0.2041
Jurs Rpcs
1.47888
Jurs Rpsa
0.45538
Jurs Sasa
417.313
Jurs Tasa
227.276
Jurs Tpsa
190.037
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
73.8937
Shadow Xz
34.2345
Shadow Yz
25.1329
Shadow Nu
3.56529
Tcm Name2
RU BAI LONG DAN
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/826.mol2
Reference
634, 658
Chi V 3 Ch
0
Dipole Mag
1.66903
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
29.387
Es Sum Ss O
10.386
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.9193
Kappa 2 Am
4.48008
Kappa 3 Am
1.87125
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
5.081
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.981
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.63
Es Sum S Ch3
1.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-132.795
Jurs Dpsa 3
74.2691
Jurs Fnsa 1
0.6591
Jurs Fnsa 2
-1.36912
Jurs Fnsa 3
-0.15592
Jurs Fpsa 1
0.34089
Jurs Fpsa 2
0.33942
Jurs Fpsa 3
0.02205
Jurs Pnsa 1
275.054
Jurs Pnsa 2
-571.351
Jurs Pnsa 3
-65.064
Jurs Ppsa 1
142.259
Jurs Ppsa 3
9.20511
Jurs Wnsa 1
114.784
Jurs Wnsa 2
-238.433
Jurs Wnsa 3
-27.1521
Jurs Wpsa 1
59.3665
Jurs Wpsa 3
3.84141
Num Pi Bonds
0
Tcm Name En
Milky Gentian*
Admet Psa 2 D
97.607
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
2
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
3
Admet Alog P98
2.222
Admet Ext Ppb
-0.738707
Drug Likeness
0.464
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
1
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
16
Organic Count
20
Rad Of Gyration
2.78089
Shadow Xyfrac
0.65504
Shadow Xzfrac
0.8306
Shadow Yzfrac
0.79432
Strain Energy
32.14
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
274.048
Molecular Sasa
428.749
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1223
Shadow Ylength
9.30583
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O
Molecular Savol
383.722
Molecule Weight
274.24
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.12801
Admet Solubility
-3.099
Canonical Smiles
COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O
Herb Alias Names
Bellidifolin2798-25-61,5,8-Trihydroxy-3-methoxy-9H-xanthen-9-oneBellidifoliumBellidifoline3-Methoxy-1,5,8-trihydroxyxanthone1,5,8-trihydroxy-3-methoxyxanthen-9-oneXanthen-9-one, 3-methoxy-1,5,8-trihydroxy-9H-Xanthen-9-one, 1,5,8-trihydroxy-3-methoxy-CHEBI:3008
Minimized Energy
-1.79
Molecular Weight
274.050
Molecular Volume
196.53
Molecular Weight
274.226274.23
Num Macro Chains
0
Molecular Formula
C14H10O6
Molecular Formula
C14H10O6
Molecular Formula
C14H10O6
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
1
Num Rotatable Bonds
1
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.494
Admet Ext Hepatotoxic
2.21829
Admet Unknown Alog P98
0
Molecular Surface Area
251.21
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
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.377
Admet Ext Ppb Applicability#Md
10.097
Fda Maximum Daily Dose (Fdamdd)
0.550
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.609
Admet Ext Ppb Applicability#Mdpvalue
0.880055
Molecular Fractional Polar Surface Area
0.383
Admet Ext Hepatotoxic Applicability#Md
10.5009
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006717
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026791
Quantitative Estimate Of Drug Likeness（Qed）
0.464