ITCMDBv1
IngredientID 22630

Isogingerenone-b

C22H26O6

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22630
Core Entity Id
28339
Source Entity Count
1
Preferred Name
Isogingerenone-b
Name En
Pubchem Id
5318568
Smiles Canonical
COC1=CC(=CC(=C1O)OC)CCC(=O)C=CCCC2=CC(=C(C=C2)O)OC
Molecular Formula
C22H26O6
Molecular Weight
386.4440
Inchikey
GCCMDTDROAUVAS-FNORWQNLSA-N
Inchi
InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)OC
Cas Id
128700-99-2
Ob Score
3.8020
Mol Logp
3.8143
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
10
Drug Likeness
0.6040
Polar Surface Area
85.2200
Molecular Volume
316.9300
Alogp
4.5620

Names

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

Name
Isogingerenone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isogingerenone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isogingerenone-B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isogingerenone-b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isogingerenone-b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
128700-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
128700-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175922
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175922
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501130142
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501130142
Role
alias
Source
HERB_v2
Preferred
No
Name
Isogingerenone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isogingerenone B
Role
alias
Source
HERB_v2
Preferred
No
Name
生姜;干姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG;GAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger ;Common Ginger Dried Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(4'-hydroxy-3',5'-dimethoxyphenyl)-7-(4'-hydroxy-3'-methoxyphenyl)-4-hepten-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
炮姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Roasted Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
isogingerenone-b
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Isogingerenone B生姜SHENG JIANGFresh Common Ginger(4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one128700-99-2CHEBI:175922DTXSID501130142生姜;干姜SHENG JIANG;GAN JIANGFresh Common Ginger ;Common Ginger Dried Rhizome1-(4'-hydroxy-3',5'-dimethoxyphenyl)-7-(4'-hydroxy-3'-methoxyphenyl)-4-hepten-3-one炮姜Roasted Ginger7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
128700-99-2
Herb
HBIN030766HBIN030765
Npass
NPC254761
Tcmid
114353135240024
Tcmsp
MOL002470
Sym Map
SMIT04697SMIT16031
Tcm Id
3428
Pub Chem
5318568
Tcmbank
TCMBANKIN047897TCMBANKIN056229TCMBANKIN034022TCMBANKIN061767
Etcm Ingredient
Isogingerenone B1-(4'-hydroxy-3',5'-dimethoxyphenyl)-7-(4'-hydroxy-3'-methoxyphenyl)-4-hepten-3-one
Itcmdb Generated
ITX-INGREDIENT-406ECEF564C9ITX-INGREDIENT-5DAA321797FFITX-INGREDIENT-1A031C18E6C9ITX-INGREDIENT-2BE41F84DF82ITX-INGREDIENT-768E121BE212

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.74398
Jx
1.7929
Jy
1.87431
Bic
0.71868
Cic
1.06337
Phi
8.50215
Sic
0.7788
Log D
4.561
Sc 0
28
Sc 1
29
Sc 2
38
Type
Other ingredients
Alog P
4.562
Chi 0
20.5183
Chi 1
13.4771
Chi 2
11.3249
In Ch I
InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+
Mol Wt
386.4440000000001
Pmi X
163.108
Cas Id
128700-99-2
Energy
29
Sc 3 C
8
Sc 3 P
47
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])C(=O)\C([H])=C([H])\C([H])([H])C([H])([H])c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
134
37 Flag
37
Chi 3 C
1.62507
Chi 3 P
9.43052
Chi V 0
16.3973
Chi V 1
8.9721
Chi V 2
6.2625
C Count
22
Kappa 1
24.2711
Kappa 2
12.6399
Kappa 3
7.65052
Mol Log P
3.814300000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
107.988
Chi 3 Ch
0
Dipole X
4.72603
Dipole Y
1.88911
Dipole Z
0.00089
Iac Mean
1.38768
In Ch Ikey
GCCMDTDROAUVAS-FNORWQNLSA-N
Is Chiral
0
Ob Score
3.8023.802217882
Suppress
0
Tcm Name
生姜
Chi V 3 C
0.61626
Chi V 3 P
4.34722
Es Sum D O
12.096
Es Sum T N
0
E Adj Equ
368.105
E Adj Mag
474.842
Hba Count
4
Hbd Count
2
Iac Total
74.9352
Jurs Rasa
0.72318
Jurs Rncg
0.14458
Jurs Rncs
6.84727
Jurs Rpcg
0.18258
Jurs Rpcs
1.41116
Jurs Rpsa
0.27681
Jurs Sasa
652.591
Jurs Tasa
471.942
Jurs Tpsa
180.648
Num Atoms
28
Num Bonds
29
Num Rings
2
Shadow Xy
116.14
Shadow Xz
59.6041
Shadow Yz
26.4096
Shadow Nu
6.08009
Tcm Name2
SHENG JIANG
V Adj Equ
298.392
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/11438.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.08961
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
19.526
Es Sum Ss O
15.342
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.9446
Kappa 2 Am
10.8483
Kappa 3 Am
6.35458
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.623
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.019
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.436
Es Sum Dss C
0.022
Es Sum S Ch3
4.446
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-156.979
Jurs Dpsa 3
82.7143
Jurs Fnsa 1
0.62027
Jurs Fnsa 2
-1.53668
Jurs Fnsa 3
-0.10658
Jurs Fpsa 1
0.37972
Jurs Fpsa 2
0.3228
Jurs Fpsa 3
0.02017
Jurs Pnsa 1
404.785
Jurs Pnsa 2
-1002.82
Jurs Pnsa 3
-69.5512
Jurs Ppsa 1
247.806
Jurs Ppsa 3
13.1631
Jurs Wnsa 1
264.159
Jurs Wnsa 2
-654.429
Jurs Wnsa 3
-45.3885
Jurs Wpsa 1
161.716
Jurs Wpsa 3
8.5901
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Admet Psa 2 D
85.722
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.318
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
2
Admet Alog P98
4.562
Admet Ext Ppb
3.07195
Drug Likeness
0.604
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
3
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
26
Num Ring Bonds
12
Organic Count
28
Rad Of Gyration
5.26153
Shadow Xyfrac
0.58934
Shadow Xzfrac
0.84722
Shadow Yzfrac
0.81481
Strain Energy
33.37
Es Count Ss Ch2
4
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
386.173
Molecular Sasa
641.69
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.6821
Shadow Ylength
9.52836
Shadow Zlength
3.4016
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)CCC(=O)/C=C/CCC2=CC(=C(C=C2)O)OC
Molecular Savol
562.059
Molecule Weight
386.48
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.27163
Admet Solubility
-4.16
Canonical Smiles
COC1=CC(=CC(=C1O)OC)CCC(=O)C=CCCC2=CC(=C(C=C2)O)OC
Herb Alias Names
Isogingerenone BCHEBI:175922DTXSID501130142(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one128700-99-2(4E)-1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one(4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one1-(4-Hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one
Minimized Energy
-4.37
Molecular Weight
386.170
Molecular Volume
316.93
Molecular Weight
386.438
Num Macro Chains
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
10
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.368
Admet Ext Hepatotoxic
-4.32899
Admet Unknown Alog P98
0
Molecular Surface Area
419.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.206
Admet Ext Ppb Applicability#Md
11.2338
Fda Maximum Daily Dose (Fdamdd)
0.710
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8946
Admet Ext Ppb Applicability#Mdpvalue
0.367849
Molecular Fractional Polar Surface Area
0.203
Admet Ext Hepatotoxic Applicability#Md
10.8793
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009035
Quantitative Estimate Of Drug Likeness（Qed）
0.604