ITCMDBv1
IngredientID 32758

Schisandrin b

C23H28O6

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Herb: 1Ingredient: 1Target: 9Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32758
Core Entity Id
39604
Source Entity Count
1
Preferred Name
Schisandrin b
Name En
Pubchem Id
108130
Smiles Canonical
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Molecular Formula
C23H28O6
Molecular Weight
400.4710
Inchikey
RTZKSTLPRTWFEV-UHFFFAOYSA-N
Inchi
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
Isomeric Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Cas Id
Ob Score
Mol Logp
4.4875
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.7540
Polar Surface Area
55.3800
Molecular Volume
338.5400
Alogp
5.0670

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Schisandrin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Schisandrin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisandrin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
schisandrin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
61281-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
61281-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479488
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479488
Role
alias
Source
itcmdb_public
Preferred
No
Name
S(-) Schisandrin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
S(-) Schisandrin B
Role
alias
Source
HERB_v2
Preferred
No
Name
S(-) Wuweizisu B
Role
alias
Source
HERB_v2
Preferred
No
Name
S(-) Wuweizisu B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizandrin-B
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandrin-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wuweizisu-B
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizisu-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Schisandrin
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Schisandrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gramma-schisandrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gramma-schisandrin
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene61281-37-6CHEMBL479488S(-) Schisandrin BS(-) Wuweizisu BSchizandrin-BWuweizisu-Bgamma-SchisandrinGramma-schisandrin

Cross References

Trusted external identifiers retained for this final record.

Cas
61281-37-6
Herb
HBIN043327HBIN028372
Tcmid
32487
Sym Map
SMIT26667
Tcm Id
228113900
Pub Chem
10813014515707
Tcmbank
TCMBANKIN047589TCMBANKIN024303

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.34074
Jx
2.03827
Jy
2.1495
Bic
0.63658
Cic
1.51724
Phi
5.7489
Sic
0.68768
Log D
5.067
Sc 0
29
Sc 1
32
Sc 2
47
Type
Blood ingredients
Alog P
5.067
Chi 0
20.7064
Chi 1
14.0319
Chi 2
12.3117
In Ch I
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
Mol Wt
400.4710000000002
Pmi X
333.543
Energy
163.64
Sc 3 C
12
Sc 3 P
70
Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Zagreb
158
37 Flag
37
Chi 3 C
1.90462
Chi 3 P
11.4152
Chi V 0
17.8802
Chi V 1
9.85142
Chi V 2
7.71998
C Count
23
Kappa 1
22.2031
Kappa 2
9.24038
Kappa 3
3.86285
Mol Log P
4.487500000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
109.393
Chi 3 Ch
0
Dipole X
2.56624
Dipole Y
-2.95068
Dipole Z
0.42416
Iac Mean
1.37398
In Ch Ikey
RTZKSTLPRTWFEV-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.564
Chi V 3 C
1.1225
Chi V 3 P
6.1222
Es Sum D O
0
Es Sum T N
0
E Adj Equ
453.058
E Adj Mag
616.131
Hba Count
6
Hbd Count
0
Iac Total
78.3171
Jurs Rasa
0.90025
Jurs Rncg
0.14577
Jurs Rncs
1.21832
Jurs Rpcg
0.14478
Jurs Rpcs
7.30872
Jurs Rpsa
0.09974
Jurs Sasa
565.013
Jurs Tasa
508.654
Jurs Tpsa
56.3589
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
108.858
Shadow Xz
52.4936
Shadow Yz
46.0137
Shadow Nu
2.61733
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/schisandrin B.mol2
Chi V 3 Ch
0
Dipole Mag
3.93345
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
34.483
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4719
Kappa 2 Am
8.14377
Kappa 3 Am
3.29885
Num Hdonors
0
Num Chains
6
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
4.132
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.125
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
11.154
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
75.0314
Jurs Dpsa 3
49.4865
Jurs Fnsa 1
0.4336
Jurs Fnsa 2
-1.03048
Jurs Fnsa 3
-0.04814
Jurs Fpsa 1
0.56639
Jurs Fpsa 2
0.62091
Jurs Fpsa 3
0.03944
Jurs Pnsa 1
244.991
Jurs Pnsa 2
-582.232
Jurs Pnsa 3
-27.1972
Jurs Ppsa 1
320.022
Jurs Ppsa 3
22.2893
Jurs Wnsa 1
138.423
Jurs Wnsa 2
-328.969
Jurs Wnsa 3
-15.3668
Jurs Wpsa 1
180.817
Jurs Wpsa 3
12.5938
Num Pi Bonds
0
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
1.987
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.95
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
5.067
Admet Ext Ppb
4.68718
Drug Likeness
0.754
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
22
Organic Count
29
Rad Of Gyration
3.51501
Shadow Xyfrac
0.59873
Shadow Xzfrac
0.63839
Shadow Yzfrac
0.6624
Strain Energy
91.34
Es Count Ss Ch2
3
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
400.189
Molecular Sasa
629.115
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6702
Shadow Ylength
12.3933
Shadow Zlength
5.60502
Admet Bbb Level
1
Isomeric Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Molecular Savol
546.389
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.509983
Admet Solubility
-6.595
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Herb Alias Names
61281-37-6CHEMBL4794883,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaeneSchizandrin-BWuweizisu-Bgamma-SchisandrinS(-) Schisandrin BSchizandrin-B1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaeneS(-) Wuweizisu B
Minimized Energy
72.3
Molecular Volume
338.54
Molecular Weight
400.5 g/mol
Molecule Formula
C23H28O6
Num Macro Chains
0
Molecular Formula
C23H28O6
Molecular Formula
C23H28O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.408
Admet Ext Hepatotoxic
1.76199
Admet Unknown Alog P98
0
Molecular Surface Area
421.8
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
0.083
Admet Ext Ppb Applicability#Md
9.50558
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0603
Admet Ext Ppb Applicability#Mdpvalue
0.977097
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
9.02999
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.019776
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.441921