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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20012
- Core Entity Id
- 25422
- Source Entity Count
- 1
- Preferred Name
- Gentisein
- Name En
- Pubchem Id
- 5281635
- Smiles Canonical
- C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
- Molecular Formula
- C13H8O5
- Molecular Weight
- 244.2020
- Inchikey
- JJUNZBRHHGLJQW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
- Isomeric Smiles
- C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
- Cas Id
- 529-49-7
- Ob Score
- 67.5725
- Mol Logp
- 2.0630
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- 86.9900
- Molecular Volume
- 172.1800
- Alogp
- 2.2380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentisein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentisein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentisein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gentisein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3,7-Trihydroxy-9H-xanthen-9-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-Trihydroxy-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-Trihydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-Trihydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-Trihydroxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-trihydroxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-trihydroxy-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-trihydroxy-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trihydroxy-9H-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,7-trihydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7-trihydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
529-49-7
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,3,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYS4
Role
alias
Source
TCMBank
Preferred
No
Name
ACM529497
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-122703
Role
alias
Source
TCMBank
Preferred
No
Name
AK199105
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022662257
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50155446
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0384687
Role
alias
Source
TCMBank
Preferred
No
Name
C10065
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4008
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4008
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4008
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5323
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL361025
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20200944
Role
alias
Source
TCMBank
Preferred
No
Name
Gentisein(NSC 329491)
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentisein(NSC 329491)
Role
alias
Source
TCMBank
Preferred
No
Name
Gentisein(NSC 329491)
Role
alias
Source
itcmdb_public
Preferred
No
Name
LS-162507
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-022-397-026
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 329491
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 329491
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 329491
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2315926
Role
alias
Source
TCMBank
Preferred
No
Name
XANTHONE DERIV
Role
alias
Source
HERB_v2
Preferred
No
Name
XANTHONE DERIV
Role
alias
Source
TCMBank
Preferred
No
Name
XANTHONE DERIV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1,3,7-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthen-9-one, 1,3,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthen-9-one, 1,3,7-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC6094144
Role
alias
Source
TCMBank
Preferred
No
Name
gentisein
Role
alias
Source
TCMBank
Preferred
No
Name
迪根金丝桃; 黄龙胆; 产伊藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI GEN JIN SI TAO; HUANG LONG DAN; CHAN YI TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Degen St.John’swort*; Yellow Gentian; Cicadawingvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,7-Trihydroxy-9H-xanthen-9-one, 9CI1,3,7-Trihydroxy-xanthen-9-one1,3,7-Trihydroxyxanthone1,3,7-trihydroxy-9-xanthenone1,3,7-trihydroxy-9H-xanthen-9-one1,3,7-trihydroxyxanthen-9-one529-49-79H-Xanthen-9-one, 1,3,7-trihydroxy-AC1NQYS4ACM529497AIDS-122703AK199105AKOS022662257BDBM50155446BRN 0384687C10065CCRIS 4008CHEBI:5323CHEMBL361025DTXSID20200944Gentisein(NSC 329491)LS-162507MolPort-022-397-026NSC 329491SCHEMBL2315926XANTHONE DERIVXanthen-9-one, 1,3,7-trihydroxy-ZINC6094144迪根金丝桃; 黄龙胆; 产伊藤DI GEN JIN SI TAO; HUANG LONG DAN; CHAN YI TENGDegen St.John’swort*; Yellow Gentian; Cicadawingvine
Cross References
Trusted external identifiers retained for this final record.
Cas
529-49-7
Hit
C0494
Herb
HBIN027520
Npass
NPC169479
Tcmid
8305
Tcmsp
MOL003170
Sym Map
SMIT05294SMIT15522
Pub Chem
5281635
Tcmbank
TCMBANKIN001937TCMBANKIN053260
Itcmdb Generated
ITX-INGREDIENT-C0EB746F0D92
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30827
Jx
2.17471
Jy
2.27864
Bic
0.69576
Cic
0.86165
Phi
2.28911
Sic
0.79336
Log D
2.107
Sc 0
18
Sc 1
20
Sc 2
30
Alog P
2.238
Chi 0
12.8614
Chi 1
8.55855
Chi 2
8.32826
In Ch I
InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H
Mol Wt
244.202
Pmi X
76.9657
Cas Id
529-49-7
Energy
30.1
Sc 3 C
8
Sc 3 P
41
Smiles
C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
Zagreb
100
Chi 3 C
1.58602
Chi 3 P
6.87892
Chi V 0
9.04488
Chi V 1
5.17592
Chi V 2
3.94968
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
2.28435
Mol Log P
2.063000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
61.898
Chi 3 Ch
0
Dipole X
1.19293
Dipole Y
0.19654
Dipole Z
-0.00014
Iac Mean
1.48061
In Ch Ikey
JJUNZBRHHGLJQW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
67.57250267.5725020367.573
Suppress
1
Tcm Name
迪根金丝桃; 黄龙胆; 产伊藤
Admet Bbb
-0.865
Chi V 3 C
0.51717
Chi V 3 P
2.72086
Es Sum D O
12.159
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
3
Iac Total
38.4961
Jurs Rasa
0.48776
Jurs Rncg
0.20562
Jurs Rncs
10.6634
Jurs Rpcg
0.26097
Jurs Rpcs
1.82795
Jurs Rpsa
0.51223
Jurs Sasa
384.747
Jurs Tasa
187.666
Jurs Tpsa
197.082
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.8933
Shadow Xz
35.8698
Shadow Yz
20.7371
Shadow Nu
3.79731
Tcm Name2
DI GEN JIN SI TAO; HUANG LONG DAN; CHAN YI TENG
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/3303.mol2
Reference
658, 5238
Chi V 3 Ch
0
Dipole Mag
1.20901
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
28.392
Es Sum Ss O
5.412
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0641
Kappa 2 Am
3.72414
Kappa 3 Am
1.66112
Num Hdonors
3
Num Chains
4
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
6.426
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.099
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.459
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
-278.476
Jurs Dpsa 3
72.904
Jurs Fnsa 1
0.86189
Jurs Fnsa 2
-1.51275
Jurs Fnsa 3
-0.17609
Jurs Fpsa 1
0.1381
Jurs Fpsa 2
0.10614
Jurs Fpsa 3
0.0134
Jurs Pnsa 1
331.612
Jurs Pnsa 2
-582.024
Jurs Pnsa 3
-67.7472
Jurs Ppsa 1
53.1358
Jurs Ppsa 3
5.15681
Jurs Wnsa 1
127.587
Jurs Wnsa 2
-223.932
Jurs Wnsa 3
-26.0656
Jurs Wpsa 1
20.4438
Jurs Wpsa 3
1.98407
Num Pi Bonds
0
Tcm Name En
Degen St.John’swort*; Yellow Gentian; Cicadawingvine
Admet Psa 2 D
88.677
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
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
5
Num H Donors
3
Admet Alog P98
2.238
Admet Ext Ppb
-1.89269
Drug Likeness
0.526
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
18
Rad Of Gyration
2.84988
Shadow Xyfrac
0.65798
Shadow Xzfrac
0.81709
Shadow Yzfrac
0.78632
Strain Energy
31.54
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
244.037
Molecular Sasa
392.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9112
Shadow Ylength
7.75632
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
Molecular Savol
352.904
Molecule Weight
244.21
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.993
Admet Solubility
-2.862
Canonical Smiles
C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
Herb Alias Names
529-49-71,3,7-Trihydroxyxanthone1,3,7-trihydroxy-9H-xanthen-9-oneXANTHONE DERIV1,3,7-trihydroxyxanthen-9-oneGentisein(NSC 329491)NSC 329491Xanthen-9-one, 1,3,7-trihydroxy-CCRIS 4008
Minimized Energy
-1.44
Molecular Volume
172.18
Molecular Weight
244.2
Molecule Formula
C13H8O5
Num Macro Chains
0
Molecular Formula
C13H8O5
Molecular Formula
C13H8O5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5294.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.551
Admet Ext Hepatotoxic
2.4349
Admet Unknown Alog P98
0
Molecular Surface Area
215.89
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
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.397
Admet Ext Ppb Applicability#Md
10.1257
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.72265
Admet Ext Ppb Applicability#Mdpvalue
0.872046
Molecular Fractional Polar Surface Area
0.402
Admet Ext Hepatotoxic Applicability#Md
8.53833
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.498073
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.68724