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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 11Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23101
- Core Entity Id
- 28865
- Source Entity Count
- 1
- Preferred Name
- Ranachrome 4
- Name En
- Pubchem Id
- 135398700
- Smiles Canonical
- C1=NC2=C(NC1=O)N=C(NC2=O)N
- Molecular Formula
- C6H5N5O2
- Molecular Weight
- 179.1390
- Inchikey
- GLKCOBIIZKYKFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
- Isomeric Smiles
- C1=NC2=C(NC1=O)N=C(NC2=O)N
- Cas Id
- Ob Score
- 29.3970
- Mol Logp
- -1.4114
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4590
- Polar Surface Area
- 108.9400
- Molecular Volume
- 116.9600
- Alogp
- -1.6470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ranachrome 4
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoxanthopterin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoxanthopterin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoxanthopterin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoxanthopterin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ranachrome 4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ranachrome 4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ranachrome 4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ranachrome 4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoxanthopterin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蝉蜕
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青瓦;金鱼;跌打老;青蛙;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING WA;JIN YU;DIE DA LAO;QING WA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Periostracum Cicadae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pond Frog Gall;Crucian Carp;Whorlleaf Litse;Pond Frog
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-AMINO-4,7(1H,8H)-PTERIDINEDIONE
Role
alias
Source
TCMBank
Preferred
No
Name
2-AMINO-4,7(1H,8H)-PTERIDINEDIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-AMINO-4,7(1H,8H)-PTERIDINEDIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4,7(3H,8H)-pteridinedione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4,7(3H,8H)-pteridinedione
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-4,7(3H,8H)-pteridinedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-4,7-dihydroxy-1,3,5,8-tetraazanaphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-4,7-dihydroxypteridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-4,7-dihydroxypteridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4,7-dihydroxypteridine
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-4,7-pteridinediol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Aminopteridine-4,7(1H,8H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminopteridine-4,7(1H,8H)-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminopteridine-4,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminopteridine-4,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminopteridine-4,7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-1,8-dihydropteridine-4,7-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-1,8-dihydropteridine-4,7-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-3,8-dihydropteridine-4,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-3,8-dihydropteridine-4,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7(1H,8H)-Pteridinedione, 2-amino-
Role
alias
Source
TCMBank
Preferred
No
Name
4,7(1H,8H)-Pteridinedione, 2-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7(1H,8H)-Pteridinedione, 2-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7(1H,8H)-Pteridinedione, 2-amino- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4,7(3H,8H)-Pteridinedione, 2-amino-
Role
alias
Source
TCMBank
Preferred
No
Name
529-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
529-69-1
Role
alias
Source
TCMBank
Preferred
No
Name
529-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C03975
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16713
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006404
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-469-5
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100712
Role
alias
Source
TCMBank
Preferred
No
Name
I7388_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Isoxanthopterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoxanthopterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoxanthopterin
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001348
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000728
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003296
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005864
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001764
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000728
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-I-7388
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000712
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015564-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_000432
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 118090
Role
alias
Source
TCMBank
Preferred
No
Name
NSC614991
Role
alias
Source
TCMBank
Preferred
No
Name
Ranachrome 4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ranachrome 4
Role
alias
Source
HERB_v2
Preferred
No
Name
ST5451823
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000308
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001242
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000248
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00901885
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoxanthopterin蝉蜕青瓦;金鱼;跌打老;青蛙;QING WA;JIN YU;DIE DA LAO;QING WAPeriostracum CicadaePond Frog Gall;Crucian Carp;Whorlleaf Litse;Pond Frog2-AMINO-4,7(1H,8H)-PTERIDINEDIONE2-Amino-4,7(3H,8H)-pteridinedione2-Amino-4,7-dihydroxy-1,3,5,8-tetraazanaphthalene2-Amino-4,7-dihydroxypteridine2-Amino-4,7-pteridinediol2-Aminopteridine-4,7(1H,8H)-dione2-Aminopteridine-4,7-diol2-amino-1,8-dihydropteridine-4,7-dione2-amino-1,8-dihydropteridine-4,7-quinone2-amino-3,8-dihydropteridine-4,7-dione4,7(1H,8H)-Pteridinedione, 2-amino-4,7(1H,8H)-Pteridinedione, 2-amino- (9CI)4,7(3H,8H)-Pteridinedione, 2-amino-529-69-1C03975CHEBI:16713DivK1c_006404EINECS 208-469-5EU-0100712I7388_SIGMAKBio1_001348KBio2_000728KBio2_003296KBio2_005864KBioGR_001764KBioSS_000728Lopac-I-7388Lopac0_000712NCGC00015564-01NCI60_000432NSC 118090NSC614991ST5451823SpecPlus_000308Spectrum4_001242Spectrum_000248ZINC009018851.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
529-69-1
Herb
HBIN031362HBIN041920
Npass
NPC240084NPC274405
Tcmid
11781
Tcmsp
MOL011685
Sym Map
SMIT01470SMIT12556
Tcm Id
230573313
Pub Chem
135398700
Tcmbank
TCMBANKIN000121TCMBANKIN054198TCMBANKIN058459
Etcm Ingredient
Isoxanthopterin
Itcmdb Generated
ITX-INGREDIENT-01ED7F3E7748ITX-INGREDIENT-6B3AA677B4D5ITX-INGREDIENT-8FBC0B40F4E3ITX-INGREDIENT-CC2562D78882
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.026983.2389
Jx
2.256462.69826
Jy
2.437052.91279
Bic
0.706340.76246
Cic
0.461530.67345
Phi
1.381991.53899
Sic
0.8180.87527
Log D
-0.209-1.543
Sc 0
13
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
-1.6470.079
Chi 0
9.42228
Chi 1
6.1647
Chi 2
5.89601
In Ch I
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Mol Wt
179.139
Pmi X
48.032851.1341
Energy
28.338.19
Sc 3 C
5
Sc 3 P
25
Smiles
C1=NC2=C(NC1=O)N=C(NC2=O)NO=C1N=C(N([H])[H])N([H])C(N([H])C(=O)C([H])=N2)=C12c1(O[H])nc(nc(N([H])[H])nc2O[H])c2nc1[H]
Zagreb
68
37 Flag
37
Chi 3 C
1.1158
Chi 3 P
4.51359
Chi V 0
6.337986.36562
Chi V 1
3.348013.41461
Chi V 2
2.305822.39825
C Count
6
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.91999
Mol Log P
-1.4114
N Count
5
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
41.28642.02
Chi 3 Ch
0
Dipole X
-2.258220.2354
Dipole Y
0.377932.28082
Dipole Z
-0.00007-0.00036
Iac Mean
1.90719
In Ch Ikey
GLKCOBIIZKYKFN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.39729.3974729929.397473
Suppress
0
Tcm Name
蝉蜕青瓦;金鱼;跌打老;青蛙;
Chi V 3 C
0.271370.28752
Chi V 3 P
1.394081.47354
Es Sum D O
021.919
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
4
Hbd Count
3
Iac Total
34.3296
Jurs Rasa
0.264620.34548
Jurs Rncg
0.160290.19207
Jurs Rncs
10.33119.11522
Jurs Rpcg
0.200480.27633
Jurs Rpcs
2.033782.53616
Jurs Rpsa
0.654510.73537
Jurs Sasa
313.326317
Jurs Tasa
108.2583.885
Jurs Tpsa
205.076233.115
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
46.940747.32
Shadow Xz
27.315927.498
Shadow Yz
18.96919.5602
Shadow Nu
2.955252.96678
Tcm Name2
QING WA;JIN YU;DIE DA LAO;QING WA
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/蝉蜕/structure/isoxanthopterin.mol2/TCM_database/2003_3d_all/4568.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.445253.20963
Es Sum Aa N
014.417
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
07.029
Es Sum S Oh
018.183
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.468187.77183
Kappa 2 Am
2.405652.57428
Kappa 3 Am
1.153171.25475
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
02
Es Count T N
0
Es Sum Aa Ch
01.084
Es Sum Aa Nh
0
Es Sum Aaa C
00.164
Es Sum Aas C
-0.760
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
01.009
Es Sum Dss C
-0.7810
Es Sum S Ch3
0
Es Sum S Nh2
5.2435.258
Es Sum S Nh3
0
Es Sum Ss Nh
04.897
Es Sum Sss N
0
Jurs Dpsa 1
-152.279-154.402
Jurs Dpsa 3
72.56877.0699
Jurs Fnsa 1
0.740180.74639
Jurs Fnsa 2
-1.27764-1.33608
Jurs Fnsa 3
-0.18987-0.21073
Jurs Fpsa 1
0.25360.25981
Jurs Fpsa 2
0.255320.28253
Jurs Fpsa 3
0.035240.03905
Jurs Pnsa 1
233.864234.639
Jurs Pnsa 2
-405.01-418.626
Jurs Pnsa 3
-60.1864-66.0256
Jurs Ppsa 1
79.462182.3604
Jurs Ppsa 3
11.044312.3816
Jurs Wnsa 1
73.275574.3806
Jurs Wnsa 2
-128.388-131.166
Jurs Wnsa 3
-19.0791-20.6875
Jurs Wpsa 1
24.897526.1082
Jurs Wpsa 3
3.460463.92494
Num Pi Bonds
0
Tcm Name En
Periostracum CicadaePond Frog Gall;Crucian Carp;Whorlleaf Litse;Pond Frog
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
109.408113.214
Es Count Aa N
04
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
02
Es Count S Oh
02
Es Count Ss O
0
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
7
Num H Donors
3
Admet Alog P98
-1.6470.34
Admet Ext Ppb
-12.7414-13.2178
Drug Likeness
0.459
Es Count Aa Ch
01
Es Count Aa Nh
0
Es Count Aaa C
02
Es Count Aas C
03
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
05
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
02
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
5
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.137152.14577
Shadow Xyfrac
0.629510.64122
Shadow Xzfrac
0.799560.80174
Shadow Yzfrac
0.768760.769
Strain Energy
29.668.33
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
179.044
Molecular Sasa
322.632335.19
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.04810.0873
Shadow Ylength
7.257047.48101
Shadow Zlength
3.400033.40008
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1=NC2=C(NC1=O)N=C(NC2=O)N
Molecular Savol
289.563299.559
Molecule Weight
179.16
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
67
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.14303-5.6308
Admet Solubility
-0.35-1.762
Canonical Smiles
C1=NC2=C(NC1=O)N=C(NC2=O)N
Herb Alias Names
529-69-12-Amino-4,7-dihydroxypteridineRanachrome 42-Aminopteridine-4,7-diol2-Aminopteridine-4,7(1H,8H)-dione2-AMINO-4,7(1H,8H)-PTERIDINEDIONE2-Amino-4,7(3H,8H)-pteridinedione2-amino-3,8-dihydropteridine-4,7-dione4,7(1H,8H)-Pteridinedione, 2-amino-
Minimized Energy
-0.14-1.33
Molecular Weight
179.040
Molecular Volume
116.96120.39
Molecular Weight
179.136179.14 g/mol
Molecule Formula
C6H5N5O2
Num Macro Chains
0
Molecular Formula
C6H5N5O2
Molecular Formula
C6H5N5O2
Molecular Formula
C6H5N5O2
Num Rotatable Bonds
0
Num Aromatic Bonds
011
Num Aromatic Rings
02
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
171.417197.089
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.058-0.829
Admet Ext Hepatotoxic
-0.2099272.54457
Admet Unknown Alog P98
0
Molecular Surface Area
165.5175.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
01
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
108.94118.04
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.5110.61
Admet Ext Ppb Applicability#Md
11.770313.4599
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.653222.2553
Admet Ext Ppb Applicability#Mdpvalue
0.0010310.152971
Molecular Fractional Polar Surface Area
0.6580.671
Admet Ext Hepatotoxic Applicability#Md
13.19148.40085
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000010.748275
Quantitative Estimate Of Drug Likeness（Qed）
0.390