Relationship Network
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Herb: 2Ingredient: 1Target: 10Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 433
- Core Entity Id
- 3675
- Source Entity Count
- 1
- Preferred Name
- 2,3-didehydro ga69
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.4100
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 14.2750
- Mol Logp
- 1.1860
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 83.8300
- Molecular Volume
- 262.7300
- Alogp
- 1.1860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Didehydro Ga69
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Didehydro Ga69
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-didehydro GA69
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-didehydro GA69
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-didehydro ga69
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-didehydro ga69
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003967
Tcmsp
MOL001327
Sym Map
SMIT03766
Tcmbank
TCMBANKIN043056
Etcm Ingredient
2,3-didehydro GA69
Itcmdb Generated
ITX-INGREDIENT-0D6544AD0456
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97017
Jx
1.72606
Jy
1.78092
Bic
0.79403
Cic
0.61478
Phi
2.55314
Sic
0.86591
Log D
1.184
Sc 0
24
Sc 1
28
Sc 2
49
Type
Other ingredients
Alog P
1.186
Chi 0
17.0685
Chi 1
11.2611
Chi 2
11.9933
Pmi X
191.426
Energy
89.18
Sc 3 C
20
Sc 3 P
79
Zagreb
154
37 Flag
37
Chi 3 C
3.16808
Chi 3 P
11.0158
Chi V 0
13.6961
Chi V 1
8.75846
Chi V 2
8.76168
C Count
19
Kappa 1
16.1939
Kappa 2
4.6364
Kappa 3
1.62858
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
85.271
Chi 3 Ch
0
Dipole X
-4.43758
Dipole Y
5.18762
Dipole Z
-1.33117
Iac Mean
1.38382
Is Chiral
0
Ob Score
14.27514.2751276414.275128
Suppress
0
Admet Bbb
-1.135
Chi V 3 C
2.1463
Chi V 3 P
7.92078
Es Sum D O
24.994
Es Sum T N
0
E Adj Equ
426.155
E Adj Mag
648.242
Hba Count
3
Hbd Count
1
Iac Total
63.6561
Jurs Rasa
0.61862
Jurs Rncg
0.1931
Jurs Rncs
7.69704
Jurs Rpcg
0.32066
Jurs Rpcs
0.3098
Jurs Rpsa
0.38137
Jurs Sasa
452.499
Jurs Tasa
279.929
Jurs Tpsa
172.571
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
70.2634
Shadow Xz
52.8058
Shadow Yz
41.7127
Shadow Nu
1.61346
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/桃仁/Prunus persica/3D/2,3-didehydro GA69.mol2
Chi V 3 Ch
0
Dipole Mag
6.95525
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
20.747
Es Sum Ss O
5.973
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9942
Kappa 2 Am
4.08661
Kappa 3 Am
1.39818
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
4.129
Es Sum Dds N
0
Es Sum Ds Ch
3.827
Es Sum Dss C
-0.182
Es Sum S Ch3
1.818
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-370.38
Jurs Dpsa 3
69.0418
Jurs Fnsa 1
0.90926
Jurs Fnsa 2
-1.84797
Jurs Fnsa 3
-0.14628
Jurs Fpsa 1
0.09073
Jurs Fpsa 2
0.07685
Jurs Fpsa 3
0.0063
Jurs Pnsa 1
411.44
Jurs Pnsa 2
-836.203
Jurs Pnsa 3
-66.1896
Jurs Ppsa 1
41.0594
Jurs Ppsa 3
2.8522
Jurs Wnsa 1
186.176
Jurs Wnsa 2
-378.381
Jurs Wnsa 3
-29.9508
Jurs Wpsa 1
18.5794
Jurs Wpsa 3
1.29062
Num Pi Bonds
0
Admet Psa 2 D
85.162
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.336
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.636
Es Sum Sss Nh
0
Es Sum Ssss C
-2.094
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.186
Admet Ext Ppb
-3.30976
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
2
Es Count Dss C
3
Es Count S Ch3
1
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
22
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
2.5837
Shadow Xyfrac
0.69448
Shadow Xzfrac
0.6954
Shadow Yzfrac
0.66521
Strain Energy
15.56
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
330.147
Molecular Sasa
451.684
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0688
Shadow Ylength
9.14036
Shadow Zlength
6.86026
Admet Bbb Level
3
Molecular Savol
393.874
Molecule Weight
330.41
Num Atom Classes
24
Num Bridge Bonds
18
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.49601
Admet Solubility
-3.078
Minimized Energy
73.62
Molecular Weight
330.150
Molecular Volume
262.73
Molecular Weight
330.41
Num Macro Chains
0
Molecular Formula
C19H22O5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
4
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.867
Admet Ext Hepatotoxic
-6.87638
Admet Unknown Alog P98
0
Molecular Surface Area
304.84
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
8.5178
Fda Maximum Daily Dose (Fdamdd)
0.608
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.72243
Admet Ext Ppb Applicability#Mdpvalue
0.999698
Molecular Fractional Polar Surface Area
0.274
Admet Ext Hepatotoxic Applicability#Md
8.41005
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.498157
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.744381
Quantitative Estimate Of Drug Likeness（Qed）
0.567