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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19670
- Core Entity Id
- 25045
- Source Entity Count
- 1
- Preferred Name
- Gamatin
- Name En
- Pubchem Id
- 5317476
- Smiles Canonical
- COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
- Molecular Formula
- C19H12O6
- Molecular Weight
- 336.2990
- Inchikey
- FRVADZRMUKVHBJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O6/c1-21-19-11-4-5-22-14(11)7-16-17(19)18(20)12(8-23-16)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3
- Isomeric Smiles
- COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 3.9435
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5520
- Polar Surface Area
- 67.1300
- Molecular Volume
- 240.7800
- Alogp
- 2.9210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gamatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gamatin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027087
Npass
NPC15706
Tcmid
8123
Pub Chem
5317476
Tcmbank
TCMBANKIN046840
Etcm Ingredient
Gamatin
Itcmdb Generated
ITX-INGREDIENT-0CFFF25F3B6E
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.21366
Jx
1.58341
Jy
1.67498
Bic
0.79722
Cic
0.43019
Phi
3.12711
Sic
0.90736
Log D
2.921
Sc 0
25
Sc 1
29
Sc 2
43
Alog P
2.921
Chi 0
16.9659
Chi 1
12.2583
Chi 2
11.1246
In Ch I
InChI=1S/C19H12O6/c1-21-19-11-4-5-22-14(11)7-16-17(19)18(20)12(8-23-16)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3
Mol Wt
336.299
Pmi X
106.29
Energy
81.04
Sc 3 C
10
Sc 3 P
64
Smiles
COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
Zagreb
144
Chi 3 C
1.54514
Chi 3 P
10.4724
Chi V 0
13.198
Chi V 1
7.65781
Chi V 2
5.6619
Kappa 1
17.1225
Kappa 2
6.86641
Kappa 3
2.83593
Mol Log P
3.943500000000003
Sc 3 Ch
0
Alog P Mr
86.811
Chi 3 Ch
0
Dipole X
-0.86241
Dipole Y
-0.72858
Dipole Z
0.00016
Iac Mean
1.44621
In Ch Ikey
FRVADZRMUKVHBJ-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.289
Chi V 3 C
0.62793
Chi V 3 P
4.33858
Es Sum D O
13.131
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
0
Iac Total
53.5098
Jurs Rasa
0.73502
Jurs Rncg
0.17063
Jurs Rncs
1.35292
Jurs Rpcg
0.1684
Jurs Rpcs
1.34227
Jurs Rpsa
0.26497
Jurs Sasa
488.624
Jurs Tasa
359.149
Jurs Tpsa
129.474
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
91.1923
Shadow Xz
47.1078
Shadow Yz
23.8014
Shadow Nu
4.84734
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3225.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.12896
Es Sum Aa N
0
Es Sum Aa O
5.401
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
21.884
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5627
Kappa 2 Am
5.36836
Kappa 3 Am
2.09401
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.35
Es Sum Aa Nh
0
Es Sum Aaa C
1.327
Es Sum Aas C
3.188
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.44
Es Sum Dss C
0.242
Es Sum S Ch3
1.521
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
41.768
Jurs Dpsa 3
60.9716
Jurs Fnsa 1
0.45725
Jurs Fnsa 2
-0.93186
Jurs Fnsa 3
-0.08399
Jurs Fpsa 1
0.54274
Jurs Fpsa 2
0.64613
Jurs Fpsa 3
0.04079
Jurs Pnsa 1
223.428
Jurs Pnsa 2
-455.327
Jurs Pnsa 3
-41.0395
Jurs Ppsa 1
265.196
Jurs Ppsa 3
19.9321
Jurs Wnsa 1
109.172
Jurs Wnsa 2
-222.484
Jurs Wnsa 3
-20.0528
Jurs Wpsa 1
129.581
Jurs Wpsa 3
9.7393
Num Pi Bonds
0
Admet Psa 2 D
65.575
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.177
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
2.922
Admet Ext Ppb
1.15287
Drug Likeness
0.552
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
25
Organic Count
25
Rad Of Gyration
4.21862
Shadow Xyfrac
0.63472
Shadow Xzfrac
0.84002
Shadow Yzfrac
0.80303
Strain Energy
46.46
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
336.063
Molecular Sasa
508.165
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4874
Shadow Ylength
8.71412
Shadow Zlength
3.40132
Admet Bbb Level
2
Isomeric Smiles
COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
Molecular Savol
454.883
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.57623
Admet Solubility
-4.981
Canonical Smiles
COC1=C2C=COC2=CC3=C1C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5
Minimized Energy
34.58
Molecular Weight
336.060
Molecular Volume
240.78
Molecular Weight
336.295
Num Macro Chains
0
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Molecular Formula
C19H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
84.3521
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.067
Admet Ext Hepatotoxic
3.8706
Admet Unknown Alog P98
0
Molecular Surface Area
303.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
67.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.165
Admet Ext Ppb Applicability#Md
9.9267
Fda Maximum Daily Dose (Fdamdd)
0.463
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.101
Admet Ext Ppb Applicability#Mdpvalue
0.920639
Molecular Fractional Polar Surface Area
0.221
Admet Ext Hepatotoxic Applicability#Md
10.1223
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.06862
Quantitative Estimate Of Drug Likeness（Qed）
0.552