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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39103
- Core Entity Id
- 70729
- Source Entity Count
- 1
- Preferred Name
- Swertiaperennin
- Name En
- Pubchem Id
- 5281653
- Smiles Canonical
- COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- PUECEVJMPDNNHT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
- Cas Id
- Ob Score
- 96.8500
- 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
- 210.9400
- Alogp
- 2.4470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Swertiaperennin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,8-dihydroxy-3,7-dimethoxy-xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,8-dihydroxy-3,7-dimethoxy-xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,8-dihydroxy-3,7-dimethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,8-dihydroxy-3,7-dimethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Swertiaperennin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Swertiaperennin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Swertiaperennin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Swertiaperennin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Dihydroxy-2,6-dimethoxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-dihydroxy-2,6-dimethoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-dihydroxy-2,6-dimethoxy-xanthone
Role
alias
Source
TCMBank
Preferred
No
Name
2-O-Methylswertianin
Role
alias
Source
TCMBank
Preferred
No
Name
2-O-Methylswertianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-Methylswertianin
Role
alias
Source
HERB_v2
Preferred
No
Name
22172-17-4
Role
alias
Source
TCMBank
Preferred
No
Name
22172-17-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
22172-17-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-18-05-00186 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
5-18-05-00186 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1351740
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1351740
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1351740
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10083
Role
alias
Source
TCMBank
Preferred
No
Name
Methylswertianin
Role
alias
Source
TCMBank
Preferred
No
Name
Methylswertianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylswertianin
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertiaperennin
Role
alias
Source
HERB_v2
Preferred
No
Name
Swertiaperennin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
库赫龙胆;日本獐牙菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU HE LONG DAN;RI BEN ZHANG YA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Koch Gentian*;Japanese Swertia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,8-dihydroxy-3,7-dimethoxy-xanthone1,8-dihydroxy-3,7-dimethoxyxanthone穿心莲Andrographis paniculata1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one1,8-Dihydroxy-2,6-dimethoxyxanthone1,8-dihydroxy-2,6-dimethoxy-9-xanthenone1,8-dihydroxy-2,6-dimethoxy-xanthone2-O-Methylswertianin22172-17-45-18-05-00186 (Beilstein Handbook Reference)9H-Xanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy- (9CI)BRN 1351740C10083MethylswertianinXanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal库赫龙胆;日本獐牙菜KU HE LONG DAN;RI BEN ZHANG YA CAIKoch Gentian*;Japanese Swertia*
Cross References
Trusted external identifiers retained for this final record.
Cas
22172-17-4
Herb
HBIN002110HBIN006258HBIN045190
Npass
NPC180234NPC213598
Tcmid
1472442804
Tcmsp
MOL007957
Sym Map
SMIT09298
Pub Chem
5281653
Tcmbank
TCMBANKIN012425TCMBANKIN061661TCMBANKIN053030
Etcm Ingredient
1,8-dihydroxy-3,7-dimethoxy-xanthone
Itcmdb Generated
ITX-INGREDIENT-0A458C054E50ITX-INGREDIENT-45971DB07D12ITX-INGREDIENT-FF71EACF4E86
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59446
Jx
2.12644
Jy
2.25402
Bic
0.73253
Cic
0.79785
Phi
3.32264
Sic
0.81835
Log D
1.851
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
9.09743
In Ch I
InChI=1S/C15H12O6/c1-19-7-5-8(16)12-11(6-7)21-9-3-4-10(20-2)14(17)13(9)15(12)18/h3-6,16-17H,1-2H3
Mol Wt
288.255
Pmi X
102.158
Energy
31.53
Sc 3 C
9
Sc 3 P
49
Smiles
COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)Oc1(OC([H])([H])[H])c(O[H])c(C(=O)c(c(O[H])c([H])c(OC([H])([H])[H])c2[H])c2O3)c3c([H])c1[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.54694
Chi 3 P
8.26733
Chi V 0
11.3368
Chi V 1
6.09971
Chi V 2
4.44041
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.69887
Mol Log P
2.3746
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.13
Chi 3 Ch
0
Dipole X
-1.38158
Dipole Y
4.06393
Dipole Z
-0.00099
Iac Mean
1.49491
In Ch Ikey
PUECEVJMPDNNHT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
96.8596.8500836196.850084
Suppress
0
Tcm Name
穿心莲
Admet Bbb
-0.754
Chi V 3 C
0.5413
Chi V 3 P
3.2872
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
0.63679
Jurs Rncg
0.17432
Jurs Rncs
6.68695
Jurs Rpcg
0.19525
Jurs Rpcs
1.55625
Jurs Rpsa
0.3632
Jurs Sasa
442.622
Jurs Tasa
281.861
Jurs Tpsa
160.761
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.8579
Shadow Xz
40.7839
Shadow Yz
22.5645
Shadow Nu
4.23714
Tcm Name2
KU HE LONG DAN;RI BEN ZHANG YA CAI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/1,8-dihydroxy-3,7-dimethoxy-xanthone.mol2
Reference
658, 5434
Chi V 3 Ch
0
Dipole Mag
4.29235
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
20.078
Es Sum Ss O
15.572
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
5.816
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.229
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
2.821
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-26.7137
Jurs Dpsa 3
65.533
Jurs Fnsa 1
0.53017
Jurs Fnsa 2
-1.09469
Jurs Fnsa 3
-0.1207
Jurs Fpsa 1
0.46982
Jurs Fpsa 2
0.489
Jurs Fpsa 3
0.02735
Jurs Pnsa 1
234.668
Jurs Pnsa 2
-484.533
Jurs Pnsa 3
-53.4241
Jurs Ppsa 1
207.954
Jurs Ppsa 3
12.109
Jurs Wnsa 1
103.869
Jurs Wnsa 2
-214.465
Jurs Wnsa 3
-23.6467
Jurs Wpsa 1
92.045
Jurs Wpsa 3
5.35969
Num Pi Bonds
0
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
1.93512
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
3.009
Shadow Xyfrac
0.65459
Shadow Xzfrac
0.83257
Shadow Yzfrac
0.79365
Strain Energy
33.58
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
14.4069
Shadow Ylength
8.36179
Shadow Zlength
3.40013
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)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
-3.463
Canonical Smiles
COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
Herb Alias Names
Methylswertianin22172-17-4Swertiaperennin1,8-Dihydroxy-2,6-dimethoxy-9H-xanthen-9-one1,8-Dihydroxy-2,6-dimethoxyxanthen-9-one2-O-MethylswertianinXanthen-9-one, 1,8-dihydroxy-2,6-dimethoxy-BRN 13517405-18-05-00186 (Beilstein Handbook Reference)1,8-Dihydroxy-2,6-dimethoxyxanthone
Minimized Energy
-2.05
Molecular Weight
288.060
Molecular Volume
210.94
Molecular Weight
288.25 g/mol288.252
Num Macro Chains
0
Molecular Formula
C15H12O6
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
-2.062
Admet Ext Hepatotoxic
2.76674
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
Fda Maximum Daily Dose (Fdamdd)
0.410
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
Quantitative Estimate Of Drug Likeness（Qed）
0.704