Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19573
- Core Entity Id
- 24938
- Source Entity Count
- 1
- Preferred Name
- Ga118
- Name En
- Pubchem Id
- 100947719
- Smiles Canonical
- CC12CCC(C3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
- Molecular Formula
- C19H24O6
- Molecular Weight
- 348.3950
- Inchikey
- XPVLCCOOMVYREG-VBFWKCISSA-N
- Inchi
- InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
- Cas Id
- Ob Score
- 10.4110
- Mol Logp
- 1.2511
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4870
- Polar Surface Area
- 104.0600
- Molecular Volume
- 277.8200
- Alogp
- 0.7520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ga118
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
GA118
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
GA118
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ga118
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ga118
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ga118
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026954
Tcmsp
MOL001338
Sym Map
SMIT03777
Pub Chem
100947719
Tcmbank
TCMBANKIN047091
Etcm Ingredient
GA118
Itcmdb Generated
ITX-INGREDIENT-6E7BC8DDD117
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75326
Jx
1.73016
Jy
1.79237
Bic
0.75065
Cic
0.89058
Phi
2.73866
Sic
0.80822
Log D
0.738
Sc 0
25
Sc 1
29
Sc 2
52
Type
Other ingredients
Alog P
0.752
Chi 0
17.9912
Chi 1
11.6171
Chi 2
12.671
In Ch I
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)6-3-10(17)19-11(20)4-5-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19+/m1/s1
Mol Wt
348.395
Pmi X
206.53
Energy
82.64
Sc 3 C
23
Sc 3 P
84
Zagreb
162
37 Flag
37
Chi 3 C
3.69683
Chi 3 P
11.8055
Chi V 0
14.3255
Chi V 1
9.16733
Chi V 2
9.3217
C Count
19
Kappa 1
17.1225
Kappa 2
4.69526
Kappa 3
1.64625
Mol Log P
1.2511
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
85.451
Chi 3 Ch
0
Dipole X
-6.05243
Dipole Y
3.49405
Dipole Z
0.80278
Iac Mean
1.40533
In Ch Ikey
XPVLCCOOMVYREG-VBFWKCISSA-N
Is Chiral
0
Ob Score
10.41110.4114208110.411421
Suppress
0
Admet Bbb
-1.598
Chi V 3 C
2.42633
Chi V 3 P
8.49238
Es Sum D O
25.127
Es Sum T N
0
E Adj Equ
453.969
E Adj Mag
696.846
Hba Count
3
Hbd Count
1
Iac Total
68.8613
Jurs Rasa
0.55913
Jurs Rncg
0.16951
Jurs Rncs
5.99371
Jurs Rpcg
0.28216
Jurs Rpcs
0.1363
Jurs Rpsa
0.44086
Jurs Sasa
467.815
Jurs Tasa
261.573
Jurs Tpsa
206.242
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
73.155
Shadow Xz
55.2978
Shadow Yz
41.9725
Shadow Nu
1.66084
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/GA118.mol2
Chi V 3 Ch
0
Dipole Mag
7.03453
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
32.041
Es Sum Ss O
5.911
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1198
Kappa 2 Am
4.24735
Kappa 3 Am
1.45887
Num Hdonors
3
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
4.032
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.625
Es Sum S Ch3
1.799
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-415.162
Jurs Dpsa 3
79.0001
Jurs Fnsa 1
0.94372
Jurs Fnsa 2
-2.17154
Jurs Fnsa 3
-0.16262
Jurs Fpsa 1
0.05627
Jurs Fpsa 2
0.05342
Jurs Fpsa 3
0.00625
Jurs Pnsa 1
441.488
Jurs Pnsa 2
-1015.88
Jurs Pnsa 3
-76.0724
Jurs Ppsa 1
26.3264
Jurs Ppsa 3
2.92772
Jurs Wnsa 1
206.535
Jurs Wnsa 2
-475.241
Jurs Wnsa 3
-35.5878
Jurs Wpsa 1
12.3158
Jurs Wpsa 3
1.36963
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
2.707
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.448
Es Sum Sss Nh
0
Es Sum Ssss C
-3.716
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
0.752
Admet Ext Ppb
-1.8997
Drug Likeness
0.487
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
0
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
21
Organic Count
25
Rad Of Gyration
2.47335
Shadow Xyfrac
0.64258
Shadow Xzfrac
0.70877
Shadow Yzfrac
0.61232
Strain Energy
14.29
Es Count Ss Ch2
6
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
348.157
Molecular Sasa
461.126
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3832
Shadow Ylength
10.0011
Shadow Zlength
6.85387
Admet Bbb Level
3
Isomeric Smiles
C[C@@]12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Molecular Savol
399.333
Molecule Weight
348.43
Num Atom Classes
25
Num Bridge Bonds
18
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.8238
Admet Solubility
-2.671
Canonical Smiles
CC12CCC(C3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Minimized Energy
68.35
Molecular Weight
348.160
Molecular Volume
277.82
Molecular Weight
348.43
Num Macro Chains
0
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
1
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
-2.027
Admet Ext Hepatotoxic
-7.89545
Admet Unknown Alog P98
0
Molecular Surface Area
325.53
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
104.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.396
Admet Ext Ppb Applicability#Md
10.8569
Fda Maximum Daily Dose (Fdamdd)
0.958
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.68071
Admet Ext Ppb Applicability#Mdpvalue
0.561493
Molecular Fractional Polar Surface Area
0.319
Admet Ext Hepatotoxic Applicability#Md
8.75361
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.514777
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.582332
Quantitative Estimate Of Drug Likeness（Qed）
0.487