Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46710
- Core Entity Id
- 89721
- Source Entity Count
- 1
- Preferred Name
- Multigilin (I)
- Name En
- Pubchem Id
- Smiles Canonical
- C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4010
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.4660
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 89.9000
- Molecular Volume
- 299.4300
- Alogp
- 2.4660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Multigilin (I)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Multigilin (I)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI LAI SHI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BaiIai's Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白莱氏菊BAI LAI SHI JUBaiIai's Chrysanthemum
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022705
Etcm Ingredient
Multigilin (I)
Itcmdb Generated
ITX-INGREDIENT-ACB7969EFF50ITX-INGREDIENT-B5B8CEF92A0B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74832
Jx
2.06584
Jy
2.16257
Bic
0.73677
Cic
0.95211
Phi
4.62825
Sic
0.79744
Log D
2.466
Sc 0
26
Sc 1
28
Sc 2
44
Alog P
2.466
Chi 0
19.3864
Chi 1
12.139
Chi 2
11.6875
Pmi X
311.908
Energy
100.86
Sc 3 C
15
Sc 3 P
65
Smiles
C1(=O)[C@@]2(C([H])([H])[H])[C@@]([C@@]([H])(C([H])([H])[H])[C@](O[H])([H])[C@]3([H])[C@]([H])(C(=C([H])[H])C(=O)O3)[C@]2([H])OC(=O)\C(\C([H])([H])[H])=C(/C([H])([H])[H])[H])([H])C([H])=C1[H]
Zagreb
144
Chi 3 C
2.5677
Chi 3 P
11.0585
Chi V 0
15.3917
Chi V 1
8.78518
Chi V 2
7.60009
Kappa 1
20.727
Kappa 2
7.43801
Kappa 3
3.13562
Sc 3 Ch
0
Alog P Mr
94.812
Chi 3 Ch
0
Dipole X
2.01059
Dipole Y
-0.31534
Dipole Z
-0.75159
Iac Mean
1.4041
Is Chiral
0
Tcm Name
白莱氏菊
Admet Bbb
-0.825
Chi V 3 C
1.5449
Chi V 3 P
6.28788
Es Sum D O
37.424
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
5
Hbd Count
1
Iac Total
70.2054
Jurs Rasa
0.68721
Jurs Rncg
0.17072
Jurs Rncs
5.89033
Jurs Rpcg
0.24612
Jurs Rpcs
2.02114
Jurs Rpsa
0.31278
Jurs Sasa
506.45
Jurs Tasa
348.039
Jurs Tpsa
158.411
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
82.1006
Shadow Xz
56.3322
Shadow Yz
47.6254
Shadow Nu
1.72411
Tcm Name2
BAI LAI SHI JU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6049.mol2
Reference
5
Chi V 3 Ch
0
Dipole Mag
2.16952
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
10.803
Es Sum Ss O
11.123
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8879
Kappa 2 Am
6.37099
Kappa 3 Am
2.59101
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.79
Es Sum Dds N
0
Es Sum Ds Ch
4.844
Es Sum Dss C
-0.861
Es Sum S Ch3
6.869
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-411.772
Jurs Dpsa 3
66.8004
Jurs Fnsa 1
0.90652
Jurs Fnsa 2
-2.07109
Jurs Fnsa 3
-0.11959
Jurs Fpsa 1
0.09347
Jurs Fpsa 2
0.10968
Jurs Fpsa 3
0.01231
Jurs Pnsa 1
459.111
Jurs Pnsa 2
-1048.9
Jurs Pnsa 3
-60.5653
Jurs Ppsa 1
47.3391
Jurs Ppsa 3
6.23515
Jurs Wnsa 1
232.517
Jurs Wnsa 2
-531.216
Jurs Wnsa 3
-30.6733
Jurs Wpsa 1
23.9749
Jurs Wpsa 3
3.15779
Num Pi Bonds
0
Tcm Name En
BaiIai's Chrysanthemum
Admet Psa 2 D
90.578
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.314
Es Sum Sss Nh
0
Es Sum Ssss C
-1.097
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.466
Admet Ext Ppb
1.31749
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
5
Es Count S Ch3
4
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
15
Organic Count
26
Rad Of Gyration
2.91813
Shadow Xyfrac
0.67777
Shadow Xzfrac
0.67476
Shadow Yzfrac
0.67787
Strain Energy
30
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
360.157
Molecular Sasa
526.615
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9974
Shadow Ylength
10.0965
Shadow Zlength
6.95856
Admet Bbb Level
3
Molecular Savol
460.375
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.95653
Admet Solubility
-4.03
Minimized Energy
70.86
Molecular Weight
360.160
Molecular Volume
299.43
Molecular Weight
360.401
Num Macro Chains
0
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
144.732
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.156
Admet Ext Hepatotoxic
-2.86477
Admet Unknown Alog P98
0
Molecular Surface Area
367.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
89.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.274
Admet Ext Ppb Applicability#Md
9.66909
Fda Maximum Daily Dose (Fdamdd)
0.455
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.05369
Admet Ext Ppb Applicability#Mdpvalue
0.96142
Molecular Fractional Polar Surface Area
0.244
Admet Ext Hepatotoxic Applicability#Md
9.05614
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.371281
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.428867
Quantitative Estimate Of Drug Likeness（Qed）
0.596