ITCMDBv1
IngredientID 16742

Gomisin n

C23H28O6

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Herb: 10Ingredient: 1Reference: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16742
Core Entity Id
21779
Source Entity Count
1
Preferred Name
Gomisin n
Name En
Pubchem Id
158103
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-OLZOCXBDSA-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/t12-,13+/m1/s1
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3
Cas Id
82467-52-5
Ob Score
20.1570
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
338.8800
Alogp
5.0670

Names

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

Name
Gomisin N
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deoxygomisin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxygomisin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxygomisin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gomisin N
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gomisin n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gomisin n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deoxygomisin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gomisin N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Schisandrin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Schisandrin B
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Gomisin N
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Gomisin N
Role
alias
Source
itcmdb_public
Preferred
No
Name
69176-52-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
69176-52-9
Role
alias
Source
HERB_v2
Preferred
No
Name
82467-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
82467-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxygomisin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxygomisin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Gamma-schizandrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gamma-schizandrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isokadsuranin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isokadsuranin
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandrin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizandrin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizisu B
Role
alias
Source
HERB_v2
Preferred
No
Name
Wuweizisu B
Role
alias
Source
itcmdb_public
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
Name
alpha-schisandrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gominsin N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gamma-Schisandrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子(北五味子);红花五味子
Role
TCM_name
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Deoxygomisin A五味子五味子(北五味子)WU WEI ZIChinese MagnoIiavineSchisandra chinensis(+)-Schisandrin B(-)-Gomisin N69176-52-982467-52-5Gamma-schizandrinIsokadsuraninSchizandrin BWuweizisu B14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinalalpha-schisandringominsin NGamma-Schisandrin五味子(北五味子);红花五味子

Cross References

Trusted external identifiers retained for this final record.

Cas
82467-52-5
Hit
C0390
Herb
HBIN023366HBIN027157HBIN028296HBIN030829
Npass
NPC145722NPC185680
Tcmid
114663044951778921
Tcmsp
MOL003213
Sym Map
SMIT05329SMIT14997SMIT24301
Tcm Id
16731226874184
Pub Chem
158103
Tcmbank
TCMBANKIN025518TCMBANKIN038764TCMBANKIN055671TCMBANKIN060425TCMBANKIN016057TCMBANKIN036361TCMBANKIN057195
Etcm Ingredient
alpha-schisandrin
Itcmdb Generated
ITX-INGREDIENT-4803F5EA290DITX-INGREDIENT-6F048B2FEB19ITX-INGREDIENT-BCCCD9F5EB9CITX-INGREDIENT-C3974048BF19ITX-INGREDIENT-1D32D7B02314ITX-INGREDIENT-3F8A97F4A1DDITX-INGREDIENT-60E9456531A2ITX-INGREDIENT-B281C35E0F65

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.340733.34074
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/t12-,13+/m1/s1
Mol Wt
400.4710000000002
Pmi X
337.758339.275371.688
Cas Id
82467-52-5
Energy
168.65186.61206.16
Sc 3 C
12
Sc 3 P
70
Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3c12c(C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[H])c13)c([H])c4c(OC([H])([H])O4)c2OC([H])([H])[H]c12c(OC([H])([H])O1)c(OC([H])([H])[H])c(c3c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3OC([H])([H])[H])C([H])([H])[C@](C([H])([H])[H])([H])[C@](C([H])([H])[H])([H])C4([H])[H])c4c2[H]c12c(OC([H])([H])O1)c(OC([H])([H])[H])c3c(C([H])([H])[C@]([H])(C([H])([H])[H])[C@](C([H])([H])[H])([H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c4OC([H])([H])[H])c34)c2[H]
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
7.719987.71999
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
v1,v2v2
Alog P Mr
109.393
Chi 3 Ch
0
Dipole X
0.557530.730741.07421
Dipole Y
-3.66521-3.91068-4.03247
Dipole Z
-0.15475-0.309480.14757
Iac Mean
1.37398
In Ch Ikey
RTZKSTLPRTWFEV-OLZOCXBDSA-N
Is Chiral
0
Ob Score
20.15720.1571920.15719049
Suppress
01
Tcm Name
五味子五味子(北五味子)
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
0.880670.886410.88736
Jurs Rncg
0.14577
Jurs Rncs
2.436652.561612.59285
Jurs Rpcg
0.14478
Jurs Rpcs
7.063937.09897.13387
Jurs Rpsa
0.112630.113580.11932
Jurs Sasa
569.748570.768576.476
Jurs Tasa
505.031506.48507.688
Jurs Tpsa
64.287764.716368.7878
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
105.72109.08109.372
Shadow Xz
54.677755.243460.7017
Shadow Yz
47.006947.043454.6566
Shadow Nu
2.354722.705372.73179
Tcm Name2
WU WEI ZI五味子
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/deoxygomisin A.mol2/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/gomisin N.mol2/TCM_database/2003_3d_all/2171.mol2
Reference
2, 6585343
Chi V 3 Ch
0
Dipole Mag
3.750134.058214.07376
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
22.992142.279845.1237
Jurs Dpsa 3
52.02552.0853.2078
Jurs Fnsa 1
0.460470.462890.48005
Jurs Fnsa 2
-1.09434-1.1001-1.14089
Jurs Fnsa 3
-0.05301-0.05338-0.05566
Jurs Fpsa 1
0.519940.53710.53952
Jurs Fpsa 2
0.569980.588790.59145
Jurs Fpsa 3
0.036640.038030.03814
Jurs Pnsa 1
262.822263.734276.742
Jurs Pnsa 2
-624.61-626.776-657.69
Jurs Pnsa 3
-30.2517-30.4122-32.0847
Jurs Ppsa 1
299.734306.014307.946
Jurs Ppsa 3
21.123121.667821.7733
Jurs Wnsa 1
150.011150.262159.535
Jurs Wnsa 2
-356.507-357.104-379.143
Jurs Wnsa 3
-17.2667-17.3273-18.4961
Jurs Wpsa 1
172.789174.351175.766
Jurs Wpsa 3
12.17712.345212.4275
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavineSchisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
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
3.471453.489863.51595
Shadow Xyfrac
0.584040.593350.59503
Shadow Xzfrac
0.643780.647910.65667
Shadow Yzfrac
0.679080.699060.72438
Strain Energy
103.5884.4695.52
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
14.753615.187815.232
Shadow Ylength
12.042512.06912.3301
Shadow Zlength
5.575845.613946.2655
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3
Molecular Savol
546.389
Molecule Weight
400.51
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
gomisin NSchizandrin BIsokadsuranin69176-52-9Wuweizisu B(+)-Schisandrin B82467-52-5(-)-Gomisin NGamma-schizandrin
Minimized Energy
102.15102.5873.13
Molecular Weight
400.190
Molecular Volume
338.88340.25342.31
Molecular Weight
400.465400.5 g/mol
Molecule Formula
C23H28O6
Num Macro Chains
0
Molecular Formula
C23H28O6
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
Link Ingredient Id
5329.0
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
Fda Maximum Daily Dose (Fdamdd)
0.069
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
Quantitative Estimate Of Drug Likeness（Qed）
0.754