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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52281
- Core Entity Id
- 95292
- Source Entity Count
- 1
- Preferred Name
- Schizandrin C
- Name En
- Pubchem Id
- 443027
- Smiles Canonical
- CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3
- Molecular Formula
- C22H24O6
- Molecular Weight
- 384.4220
- Inchikey
- HTBWBWWADZJXID-TXEJJXNPSA-N
- Inchi
- InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.8680
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 55.3800
- Molecular Volume
- 311.4400
- Alogp
- 4.8680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schizandrin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schizandrin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schizandrin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
长梗南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GENG NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longpeduncle Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长梗南五味子CHANG GENG NAN WU WEI ZILongpeduncle Kadsura
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT26680
Tcmbank
TCMBANKIN044566
Etcm Ingredient
Schizandrin C
Itcmdb Generated
ITX-INGREDIENT-5280CCBAB380ITX-INGREDIENT-C7C25CFE3993ITX-INGREDIENT-C814FC83ADDB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
1.8008
Jy
1.89897
Bic
0.64383
Cic
1.42857
Phi
4.50482
Sic
0.70283
Log D
4.868
Sc 0
28
Sc 1
32
Sc 2
48
Type
Other ingredients
Alog P
4.868
Chi 0
19.4135
Chi 1
13.6177
Chi 2
12.4261
Pmi X
315.037
Energy
162.42
Sc 3 C
12
Sc 3 P
72
Zagreb
160
37 Flag
37
Chi 3 C
1.90462
Chi 3 P
11.5318
Chi V 0
16.5873
Chi V 1
9.61228
Chi V 2
7.71826
C Count
22
Kappa 1
19.9336
Kappa 2
7.92187
Kappa 3
3.26003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
102.233
Chi 3 Ch
0
Dipole X
-0.86487
Dipole Y
-2.14849
Dipole Z
0.29133
Iac Mean
1.39935
Is Chiral
0
Suppress
0
Tcm Name
长梗南五味子
Admet Bbb
0.503
Chi V 3 C
1.1225
Chi V 3 P
6.11585
Es Sum D O
0
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
6
Hbd Count
0
Iac Total
72.7665
Jurs Rasa
0.85238
Jurs Rncg
0.14937
Jurs Rncs
0.57617
Jurs Rpcg
0.13483
Jurs Rpcs
6.83867
Jurs Rpsa
0.14761
Jurs Sasa
529.871
Jurs Tasa
451.654
Jurs Tpsa
78.2167
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
100.908
Shadow Xz
49.7435
Shadow Yz
45.7632
Shadow Nu
2.50299
Tcm Name2
CHANG GENG NAN WU WEI ZI
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2007_3d_all/19497.mol2
Reference
2, 39, 658, 4644, 5343, 5508
Chi V 3 Ch
0
Dipole Mag
2.33427
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
0
Es Sum Ss O
34.564
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.2427
Kappa 2 Am
6.91428
Kappa 3 Am
2.75704
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.171
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.454
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
7.921
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-32.3267
Jurs Dpsa 3
59.1017
Jurs Fnsa 1
0.5305
Jurs Fnsa 2
-1.22808
Jurs Fnsa 3
-0.06432
Jurs Fpsa 1
0.46949
Jurs Fpsa 2
0.55269
Jurs Fpsa 3
0.04722
Jurs Pnsa 1
281.099
Jurs Pnsa 2
-650.722
Jurs Pnsa 3
-34.0803
Jurs Ppsa 1
248.772
Jurs Ppsa 3
25.0214
Jurs Wnsa 1
148.946
Jurs Wnsa 2
-344.799
Jurs Wnsa 3
-18.0582
Jurs Wpsa 1
131.817
Jurs Wpsa 3
13.2581
Num Pi Bonds
0
Tcm Name En
Longpeduncle Kadsura
Admet Psa 2 D
53.58
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.234
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.987
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
4.868
Admet Ext Ppb
4.03761
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
4
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
24
Num Ring Bonds
26
Organic Count
28
Rad Of Gyration
3.4438
Shadow Xyfrac
0.58814
Shadow Xzfrac
0.6343
Shadow Yzfrac
0.66762
Strain Energy
88.2
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
384.157
Molecular Sasa
590.228
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0103
Shadow Ylength
12.246
Shadow Zlength
5.59743
Admet Bbb Level
1
Molecular Savol
515.122
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.116601
Admet Solubility
-6.748
Minimized Energy
74.22
Molecular Weight
384.160
Molecular Volume
311.44
Molecular Weight
384.422
Num Macro Chains
0
Molecular Formula
C22H24O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.619
Admet Ext Hepatotoxic
1.53591
Admet Unknown Alog P98
0
Molecular Surface Area
376.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
55.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.089
Admet Ext Ppb Applicability#Md
9.632
Fda Maximum Daily Dose (Fdamdd)
0.272
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9394
Admet Ext Ppb Applicability#Mdpvalue
0.965571
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
9.13466
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024756
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.390309
Quantitative Estimate Of Drug Likeness（Qed）
0.774