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Herb: 2Ingredient: 1Target: 8Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 435
- Core Entity Id
- 3677
- Source Entity Count
- 1
- Preferred Name
- 2,3-didehydro ga77
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C19H22O6
- Molecular Weight
- 346.4100
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- 88.0805
- Mol Logp
- 0.3070
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 104.0600
- Molecular Volume
- 272.6800
- Alogp
- 0.3070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Didehydro Ga77
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Didehydro Ga77
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-didehydro GA77
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-didehydro GA77
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-didehydro ga77
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-didehydro ga77
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003969
Tcmsp
MOL001329
Sym Map
SMIT03768
Tcmbank
TCMBANKIN047661
Etcm Ingredient
2,3-didehydro GA77
Itcmdb Generated
ITX-INGREDIENT-C6B691A13C39
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83326
Jx
1.73026
Jy
1.79154
Bic
0.7599
Cic
0.81058
Phi
2.63109
Sic
0.82544
Log D
0.305
Sc 0
25
Sc 1
29
Sc 2
52
Type
Other ingredients
Alog P
0.307
Chi 0
17.9912
Chi 1
11.6171
Chi 2
12.6554
Pmi X
197.168
Energy
88.99
Sc 3 C
23
Sc 3 P
84
Zagreb
162
37 Flag
37
Chi 3 C
3.66161
Chi 3 P
11.8658
Chi V 0
14.066
Chi V 1
8.84404
Chi V 2
8.94585
C Count
19
Kappa 1
17.1225
Kappa 2
4.69526
Kappa 3
1.64625
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.567
Chi 3 Ch
0
Dipole X
-3.87346
Dipole Y
7.29532
Dipole Z
1.07207
Iac Mean
1.41995
Is Chiral
0
Ob Score
88.08054688.0805463888.081
Suppress
0
Admet Bbb
-1.736
Chi V 3 C
2.33195
Chi V 3 P
8.06221
Es Sum D O
25.03
Es Sum T N
0
E Adj Equ
453.969
E Adj Mag
696.846
Hba Count
3
Hbd Count
1
Iac Total
66.7378
Jurs Rasa
0.55356
Jurs Rncg
0.16605
Jurs Rncs
6.72559
Jurs Rpcg
0.27749
Jurs Rpcs
0.3351
Jurs Rpsa
0.44643
Jurs Sasa
468.158
Jurs Tasa
259.158
Jurs Tpsa
209
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
71.1336
Shadow Xz
58.5818
Shadow Yz
43.6797
Shadow Nu
1.53944
V Adj Equ
278.592
V Adj Mag
339.763
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 GA77.mol2
Chi V 3 Ch
0
Dipole Mag
8.32915
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
31.71
Es Sum Ss O
5.924
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8793
Kappa 2 Am
4.14234
Kappa 3 Am
1.41556
Num Chains
7
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
3.951
Es Sum Dds N
0
Es Sum Ds Ch
3.706
Es Sum Dss C
-0.825
Es Sum S Ch3
1.757
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-413.09
Jurs Dpsa 3
81.8737
Jurs Fnsa 1
0.94118
Jurs Fnsa 2
-2.20898
Jurs Fnsa 3
-0.16843
Jurs Fpsa 1
0.05881
Jurs Fpsa 2
0.05756
Jurs Fpsa 3
0.00645
Jurs Pnsa 1
440.624
Jurs Pnsa 2
-1034.15
Jurs Pnsa 3
-78.8507
Jurs Ppsa 1
27.534
Jurs Ppsa 3
3.02297
Jurs Wnsa 1
206.281
Jurs Wnsa 2
-484.144
Jurs Wnsa 3
-36.9146
Jurs Wpsa 1
12.8903
Jurs Wpsa 3
1.41523
Num Pi Bonds
0
Admet Psa 2 D
105.978
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
1.223
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.604
Es Sum Sss Nh
0
Es Sum Ssss C
-4.044
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
0.307
Admet Ext Ppb
-4.65381
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
25
Rad Of Gyration
2.71171
Shadow Xyfrac
0.69039
Shadow Xzfrac
0.66993
Shadow Yzfrac
0.65263
Strain Energy
15.99
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
4
Es Count Ssss N
0
Molecular Mass
346.142
Molecular Sasa
454.665
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6024
Shadow Ylength
8.88035
Shadow Zlength
7.53671
Admet Bbb Level
3
Molecular Savol
397.046
Molecule Weight
346.41
Num Atom Classes
25
Num Bridge Bonds
18
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.44188
Admet Solubility
-2.295
Minimized Energy
73
Molecular Weight
346.140
Molecular Volume
272.68
Molecular Weight
346.41
Num Macro Chains
0
Molecular Formula
C19H22O6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
182.865
Num Bridge Head Atoms
4
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.316
Admet Ext Hepatotoxic
-7.0707
Admet Unknown Alog P98
0
Molecular Surface Area
319.93
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
6
Molecular Polar Surface Area
104.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.402
Admet Ext Ppb Applicability#Md
10.6217
Fda Maximum Daily Dose (Fdamdd)
0.909
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.57548
Admet Ext Ppb Applicability#Mdpvalue
0.679619
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
8.44443
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.207597
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.729566
Quantitative Estimate Of Drug Likeness（Qed）
0.484