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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34243
- Core Entity Id
- 41258
- Source Entity Count
- 1
- Preferred Name
- Swerchirin
- Name En
- Pubchem Id
- 5281660
- Smiles Canonical
- COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- GNSHHHWDGOHNPC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3
- Isomeric Smiles
- COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O
- Cas Id
- 521-65-3
- Ob Score
- 4.8380
- Mol Logp
- 2.3746
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7040
- Polar Surface Area
- 85.2200
- Molecular Volume
- 209.2200
- Alogp
- 2.4470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Swerchirin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swerchirin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Swerchirin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Swerchirin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,8-Dihydroxy-3,5-dimethoxy-9H-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3,5-dimethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-3,5-dimethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-3,5-dimethoxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-3,5-dimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-3,5-dimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-dihydroxy-3,5-dimethoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dihydroxy-3,5-dimethoxy-xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Dimethoxy-1,8-dihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethoxy-1,8-dihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxy-1,8-dihydroxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00194 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-O-Methylbellidifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methylbellidifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-Methylbellidifolin
Role
alias
Source
TCMBank
Preferred
No
Name
521-65-3
Role
alias
Source
TCMBank
Preferred
No
Name
521-65-3
Role
alias
Source
HERB_v2
Preferred
No
Name
521-65-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0313581
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0313581
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0313581
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10091
Role
alias
Source
TCMBank
Preferred
No
Name
Methylbellidifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylbellidifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylbellidifolin
Role
alias
Source
TCMBank
Preferred
No
Name
QQB9X426DM
Role
alias
Source
HERB_v2
Preferred
No
Name
QQB9X426DM
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
swerchirin
Role
alias
Source
TCMBank
Preferred
No
Name
苞萼獐牙菜;其瑞塔獐牙菜;乳白龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO E ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;RU BAI LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Calycin Swertia;Chirata Swertia*;Milky Gentian*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,8-Dihydroxy-3,5-dimethoxy-9H-xanthen-9-one1,8-Dihydroxy-3,5-dimethoxyxanthen-9-one1,8-dihydroxy-3,5-dimethoxy-9-xanthenone1,8-dihydroxy-3,5-dimethoxy-xanthone3,5-Dimethoxy-1,8-dihydroxyxanthone5-18-05-00194 (Beilstein Handbook Reference)5-O-Methylbellidifolin521-65-39H-Xanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy- (9CI)BRN 0313581C10091MethylbellidifolinQQB9X426DMXanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy-苞萼獐牙菜;其瑞塔獐牙菜;乳白龙胆BAO E ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;RU BAI LONG DANCalycin Swertia;Chirata Swertia*;Milky Gentian*
Cross References
Trusted external identifiers retained for this final record.
Cas
521-65-3
Herb
HBIN045172
Npass
NPC92381
Tcmid
20486
Tcmsp
MOL007956
Sym Map
SMIT09297
Pub Chem
5281660
Tcmbank
TCMBANKIN036321TCMBANKIN054583
Itcmdb Generated
ITX-INGREDIENT-0877C5D2372A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63041
Jx
2.16582
Jy
2.29769
Bic
0.73986
Cic
0.7619
Phi
3.32264
Sic
0.82653
Log D
2.024
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.447
Chi 0
15.1459
Chi 1
10.0621
Chi 2
9.11937
In Ch I
InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-15-10(20-2)4-3-8(16)13(15)14(12)18/h3-6,16-17H,1-2H3
Mol Wt
288.255
Pmi X
158.198
Cas Id
521-65-3
Energy
30.74
Sc 3 C
9
Sc 3 P
49
Smiles
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O
Zagreb
114
Chi 3 C
1.55961
Chi 3 P
8.18323
Chi V 0
11.3368
Chi V 1
6.09971
Chi V 2
4.44191
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.69887
Mol Log P
2.3746
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.13
Chi 3 Ch
0
Dipole X
-2.85601
Dipole Y
-1.39259
Dipole Z
0.00043
Iac Mean
1.49491
In Ch Ikey
GNSHHHWDGOHNPC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
4.8384.8381686164.838169
Suppress
0
Tcm Name
苞萼獐牙菜;其瑞塔獐牙菜;乳白龙胆
Admet Bbb
-0.754
Chi V 3 C
0.54205
Chi V 3 P
3.2762
Es Sum D O
12.521
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
4
Hbd Count
2
Iac Total
49.3323
Jurs Rasa
0.63529
Jurs Rncg
0.17427
Jurs Rncs
6.72242
Jurs Rpcg
0.19511
Jurs Rpcs
1.36665
Jurs Rpsa
0.3647
Jurs Sasa
438.73
Jurs Tasa
278.721
Jurs Tpsa
160.009
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.3068
Shadow Xz
32.9423
Shadow Yz
25.6601
Shadow Nu
3.4544
Tcm Name2
BAO E ZHANG YA CAI;ZHAI RUI TA ZHANG YA CAI;RU BAI LONG DAN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7992.mol2
Reference
634, 658
Chi V 3 Ch
0
Dipole Mag
3.17742
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
19.889
Es Sum Ss O
15.796
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
2.06017
Num Hdonors
2
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
5.623
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.342
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.54
Es Sum S Ch3
2.866
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-31.517
Jurs Dpsa 3
65.6129
Jurs Fnsa 1
0.53591
Jurs Fnsa 2
-1.10686
Jurs Fnsa 3
-0.12283
Jurs Fpsa 1
0.46408
Jurs Fpsa 2
0.48336
Jurs Fpsa 3
0.02672
Jurs Pnsa 1
235.124
Jurs Pnsa 2
-485.61
Jurs Pnsa 3
-53.8861
Jurs Ppsa 1
203.607
Jurs Ppsa 3
11.7268
Jurs Wnsa 1
103.156
Jurs Wnsa 2
-213.052
Jurs Wnsa 3
-23.6415
Jurs Wpsa 1
89.3284
Jurs Wpsa 3
5.1449
Num Pi Bonds
0
Tcm Name En
Calycin Swertia;Chirata Swertia*;Milky Gentian*
Admet Psa 2 D
85.722
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
2
Es Count Ss O
3
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
2
Admet Alog P98
2.447
Admet Ext Ppb
1.58894
Drug Likeness
0.704
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
2
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
12
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.86817
Shadow Xyfrac
0.7055
Shadow Xzfrac
0.82485
Shadow Yzfrac
0.79861
Strain Energy
32.88
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
288.063
Molecular Sasa
455.3
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7456
Shadow Ylength
9.4498
Shadow Zlength
3.40017
Admet Bbb Level
3
Isomeric Smiles
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O
Molecular Savol
405.408
Molecule Weight
288.27
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.66726
Admet Solubility
-3.482
Canonical Smiles
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O
Herb Alias Names
Methylbellidifolin521-65-35-O-Methylbellidifolin1,8-Dihydroxy-3,5-dimethoxyxanthen-9-one1,8-Dihydroxy-3,5-dimethoxy-9H-xanthen-9-oneXanthen-9-one, 1,8-dihydroxy-3,5-dimethoxy-QQB9X426DM3,5-Dimethoxy-1,8-dihydroxyxanthoneBRN 0313581
Minimized Energy
-2.14
Molecular Volume
209.22
Molecular Weight
288.25
Num Macro Chains
0
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
2
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
1
Num Rotatable Bonds
2
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.058
Admet Ext Hepatotoxic
3.0564
Admet Unknown Alog P98
0
Molecular Surface Area
275.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
9.73154
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2582
Admet Ext Ppb Applicability#Mdpvalue
0.953538
Molecular Fractional Polar Surface Area
0.309
Admet Ext Hepatotoxic Applicability#Md
10.456
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013546
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.030189