Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16965
- Core Entity Id
- 22025
- Source Entity Count
- 1
- Preferred Name
- Dichotomide,ii
- Name En
- Pubchem Id
- 53322155
- Smiles Canonical
- COC(=O)/C=C\NC(=O)c1cc2c([nH]c3ccccc32)c([C@@H](C)O)n1
- Molecular Formula
- C18H15N3O4
- Molecular Weight
- 337.3350
- Inchikey
- UJECFLWSXCNVMR-FPLPWBNLSA-N
- Inchi
- InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7-
- Isomeric Smiles
- CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C\C(=O)OC)C3=CC=CC=C3N2
- Cas Id
- Ob Score
- 25.9440
- Mol Logp
- 2.3352
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4320
- Polar Surface Area
- 104.3100
- Molecular Volume
- 262.3900
- Alogp
- 1.7590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dichotomide Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dichotomide ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dichotomide,Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dichotomide,ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dichotomide II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dichotomide,ii
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
银柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Stellaria dichotoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:70225
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70225
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1651331
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1651331
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138565
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138565
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stellarine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stellarine B
Role
alias
Source
HERB_v2
Preferred
No
Name
Stellarines B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stellarines B
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
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dichotomide Ii银柴胡Stellaria dichotomaCHEBI:70225CHEMBL1651331Q27138565Stellarine BStellarines B2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023651HBIN023652
Npass
NPC79356
Tcmid
5420
Tcmsp
MOL007693
Sym Map
SMIT09073SMIT15031
Pub Chem
53322155
Tcmbank
TCMBANKIN032302TCMBANKIN043544
Etcm Ingredient
Dichotomide IIdichotomide,ii
Itcmdb Generated
ITX-INGREDIENT-20D5A6CBD3CAITX-INGREDIENT-C4A6F8FCCD03
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.24385
Jx
1.99417
Jy
2.08563
Bic
0.81162
Cic
0.39999
Phi
4.59953
Sic
0.91386
Log D
1.772
Sc 0
25
Sc 1
27
Sc 2
38
Type
Other ingredients
Alog P
1.759
Chi 0
17.9743
Chi 1
12.0072
Chi 2
10.8328
In Ch I
InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7-
Mol Wt
337.335
Pmi X
282.435
Energy
57.17
Sc 3 C
9
Sc 3 P
51
Smiles
c1([H])c(n([H])c(c([C@]([H])(O[H])C([H])([H])[H])nc(C(N([H])\C([H])=C([H])/C(OC([H])([H])[H])=O)=O)c2[H])c23)c3c([H])c([H])c1[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.73537
Chi 3 P
9.05679
Chi V 0
13.738
Chi V 1
7.65744
Chi V 2
5.4918
C Count
18
Kappa 1
19.7531
Kappa 2
8.79224
Kappa 3
4.46597
Mol Log P
2.335199999999999
N Count
3
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.059
Chi 3 Ch
0
Dipole X
-8.28228
Dipole Y
-2.48827
Dipole Z
0.44994
Iac Mean
1.64706
In Ch Ikey
UJECFLWSXCNVMR-FPLPWBNLSA-N
Is Chiral
0
Ob Score
25.94425.94418325.94418306
Suppress
0
Tcm Name
银柴胡
Admet Bbb
-1.247
Chi V 3 C
0.63634
Chi V 3 P
3.78773
Es Sum D O
23.368
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
69.1769
Jurs Rasa
0.70393
Jurs Rncg
0.1688
Jurs Rncs
6.18577
Jurs Rpcg
0.28076
Jurs Rpcs
2.50903
Jurs Rpsa
0.29606
Jurs Sasa
535.936
Jurs Tasa
377.264
Jurs Tpsa
158.672
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.2529
Shadow Xz
41.4729
Shadow Yz
35.239
Shadow Nu
3.15121
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/银柴胡/structure/dichotomide II.mol2
Reference
4761
Chi V 3 Ch
0
Dipole Mag
8.65967
Es Sum Aa N
4.27
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
10.044
Es Sum Ss O
4.453
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8148
Kappa 2 Am
6.83853
Kappa 3 Am
3.27939
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
9.301
Es Sum Aa Nh
3.23
Es Sum Aaa C
3.312
Es Sum Aas C
0.526
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.286
Es Sum Dss C
-1.07
Es Sum S Ch3
2.835
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.46
Es Sum Sss N
0
Jurs Dpsa 1
-157.223
Jurs Dpsa 3
64.5246
Jurs Fnsa 1
0.64668
Jurs Fnsa 2
-1.48262
Jurs Fnsa 3
-0.09805
Jurs Fpsa 1
0.35331
Jurs Fpsa 2
0.36028
Jurs Fpsa 3
0.02235
Jurs Pnsa 1
346.579
Jurs Pnsa 2
-794.586
Jurs Pnsa 3
-52.5453
Jurs Ppsa 1
189.357
Jurs Ppsa 3
11.9793
Jurs Wnsa 1
185.744
Jurs Wnsa 2
-425.847
Jurs Wnsa 3
-28.1609
Jurs Wpsa 1
101.483
Jurs Wpsa 3
6.42011
Num Pi Bonds
0
Tcm Name En
Stellaria dichotoma
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
103.473
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
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
-0.853
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
1.759
Admet Ext Ppb
-2.47401
Drug Likeness
0.432
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
15
Organic Count
25
Rad Of Gyration
3.68281
Shadow Xyfrac
0.61612
Shadow Xzfrac
0.71189
Shadow Yzfrac
0.71081
Strain Energy
35.55
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
339.122
Molecular Sasa
537.851
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5491
Shadow Ylength
11.5301
Shadow Zlength
4.29965
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(=O)C1=C2C(=CC(=N1)C(=O)N/C=C\C(=O)OC)C3=CC=CC=C3N2
Molecular Savol
477.453
Molecule Weight
339.38
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17655
Admet Solubility
-3.498
Canonical Smiles
CC(=O)C1=C2C(=CC(=N1)C(=O)NC=CC(=O)OC)C3=CC=CC=C3N2
Herb Alias Names
Stellarine BCHEBI:70225Stellarines BCHEMBL1651331Q27138565
Minimized Energy
21.62
Molecular Weight
337.110339.120
Molecular Volume
262.39
Molecular Weight
339.345339.38
Molecule Formula
C18H15N3O4
Num Macro Chains
0
Molecular Formula
C18H15N3O4C18H17N3O4
Molecular Formula
C18H17N3O4
Molecular Formula
C18H15N3O4
Num Rotatable Bonds
4
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
162.496
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.672
Admet Ext Hepatotoxic
0.659387
Admet Unknown Alog P98
0
Molecular Surface Area
343.45
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
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
104.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.302
Admet Ext Ppb Applicability#Md
15.5521
Fda Maximum Daily Dose (Fdamdd)
0.6780.909
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6217
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.303
Admet Ext Hepatotoxic Applicability#Md
15.2689
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.4480.561