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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47310
- Core Entity Id
- 90321
- Source Entity Count
- 1
- Preferred Name
- Gomisin O
- Name En
- Pubchem Id
- 163099436
- Smiles Canonical
- COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@H](C)[C@H]2O
- Molecular Formula
- C23H28O7
- Molecular Weight
- 416.4640
- Inchikey
- GWDFJIBHVSYXQL-AVCJSFLBSA-N
- Inchi
- InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12+,19+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0330
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 75.6100
- Molecular Volume
- 347.4500
- Alogp
- 4.0330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gomisin O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gomisin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gomisin O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
五味子Schisandra chinensis14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT24302
Tcmbank
TCMBANKIN024759
Etcm Ingredient
Gomisin O
Itcmdb Generated
ITX-INGREDIENT-1F12F057E8F0ITX-INGREDIENT-3C7457DF850FITX-INGREDIENT-8CD9BBB931CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58989
Jx
2.07175
Jy
2.19113
Bic
0.67921
Cic
1.31699
Phi
5.95982
Sic
0.7316
Log D
4.033
Sc 0
30
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
4.033
Chi 0
21.5766
Chi 1
14.4595
Chi 2
12.7207
Pmi X
361.588
Energy
184.16
Sc 3 C
13
Sc 3 P
74
Smiles
c12c(OC([H])([H])O1)c(OC([H])([H])[H])c(c3c([C@]([H])(O[H])[C@@](C([H])([H])[H])([H])[C@](C([H])([H])[H])([H])C4([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[H])c4c2[H]
Zagreb
164
37 Flag
37
Chi 3 C
2.02323
Chi 3 P
12.091
Chi V 0
18.1977
Chi V 1
9.96983
Chi V 2
7.77263
C Count
23
Kappa 1
23.168
Kappa 2
9.46938
Kappa 3
3.86559
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
110.831
Chi 3 Ch
0
Dipole X
1.333
Dipole Y
-6.35592
Dipole Z
-0.25973
Iac Mean
1.40454
Is Chiral
0
Suppress
0
Tcm Name
五味子
Admet Bbb
-0.085
Chi V 3 C
1.13505
Chi V 3 P
6.27198
Es Sum D O
0
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
6
Hbd Count
1
Iac Total
81.4635
Jurs Rasa
0.8249
Jurs Rncg
0.1449
Jurs Rncs
4.96846
Jurs Rpcg
0.13431
Jurs Rpcs
6.65013
Jurs Rpsa
0.17509
Jurs Sasa
577.677
Jurs Tasa
476.531
Jurs Tpsa
101.146
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
106.436
Shadow Xz
61.078
Shadow Yz
47.2954
Shadow Nu
2.45558
Tcm Name2
五味子
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/gomisin O.mol2
Chi V 3 Ch
0
Dipole Mag
6.49938
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
11.342
Es Sum Ss O
34.2
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3943
Kappa 2 Am
8.35713
Kappa 3 Am
3.30668
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.824
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.455
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
10.501
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
36.2824
Jurs Dpsa 3
64.6285
Jurs Fnsa 1
0.46859
Jurs Fnsa 2
-1.25484
Jurs Fnsa 3
-0.07436
Jurs Fpsa 1
0.5314
Jurs Fpsa 2
0.62798
Jurs Fpsa 3
0.03751
Jurs Pnsa 1
270.697
Jurs Pnsa 2
-724.889
Jurs Pnsa 3
-42.9547
Jurs Ppsa 1
306.98
Jurs Ppsa 3
21.6738
Jurs Wnsa 1
156.376
Jurs Wnsa 2
-418.752
Jurs Wnsa 3
-24.814
Jurs Wpsa 1
177.335
Jurs Wpsa 3
12.5204
Num Pi Bonds
0
Tcm Name En
Schisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
74.396
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.871
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.529
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
4.033
Admet Ext Ppb
3.60628
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
6
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
28
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.53637
Shadow Xyfrac
0.62643
Shadow Xzfrac
0.68172
Shadow Yzfrac
0.68353
Strain Energy
85.87
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.184
Molecular Sasa
634.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8326
Shadow Ylength
11.455
Shadow Zlength
6.04034
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Molecular Savol
551.658
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.795016
Admet Solubility
-5.514
Minimized Energy
98.29
Molecular Weight
416.180
Molecular Volume
347.45
Molecular Weight
416.464
Num Macro Chains
0
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
88.3371
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.533
Admet Ext Hepatotoxic
2.35108
Admet Unknown Alog P98
0
Molecular Surface Area
432.61
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
7
Molecular Polar Surface Area
75.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.86087
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0746
Admet Ext Ppb Applicability#Mdpvalue
0.933247
Molecular Fractional Polar Surface Area
0.174
Admet Ext Hepatotoxic Applicability#Md
9.41882
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002508
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.263174
Quantitative Estimate Of Drug Likeness（Qed）
0.808