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Herb: 1Ingredient: 1Target: 3Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17705
- Core Entity Id
- 22850
- Source Entity Count
- 1
- Preferred Name
- (e)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
- Name En
- Pubchem Id
- 6442560
- Smiles Canonical
- CCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
- Molecular Formula
- C19H28O3
- Molecular Weight
- 304.4300
- Inchikey
- LGZSMXJRMTYABD-MDZDMXLPSA-N
- Inchi
- InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+
- Isomeric Smiles
- CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
- Cas Id
- 36700-45-5
- Ob Score
- 23.7650
- Mol Logp
- 4.8192
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4710
- Polar Surface Area
- 46.5300
- Molecular Volume
- 271.3100
- Alogp
- 5.6290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-1-(4-Hydroxy-3-Methoxyphenyl)Dodec-4-En-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-(8)-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-(8)-Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
104186-07-4
Role
alias
Source
HERB_v2
Preferred
No
Name
104186-07-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
36700-45-5
Role
alias
Source
HERB_v2
Preferred
No
Name
36700-45-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
AV4IK2HCNT
Role
alias
Source
HERB_v2
Preferred
No
Name
AV4IK2HCNT
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AV4IK2HCNT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AV4IK2HCNT
Role
alias
Source
itcmdb_public
Preferred
No
Name
[8]-Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-(8)-Shogaol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-(8)-Shogaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-shogaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zingiber officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(E)-[8]-shogaol
Role
preferred
Source
ETCM_v2
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
8-shogaol;(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-(8)-Shogaol104186-07-436700-45-58-ShogaolAV4IK2HCNTUNII-AV4IK2HCNT[8]-Shogaoltrans-(8)-Shogaol生姜Zingiber officinale1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing(E)-[8]-shogaol炮姜Roasted Ginger7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal8-shogaol;(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
Cross References
Trusted external identifiers retained for this final record.
Cas
36700-45-5
Herb
HBIN024609HBIN013906
Npass
NPC242372
Tcmsp
MOL006133
Sym Map
SMIT07795
Tcm Id
1000710008100091001019450
Pub Chem
6442560
Tcmbank
TCMBANKIN017509TCMBANKIN057736TCMBANKIN060931
Etcm Ingredient
(E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one(E)-[8]-shogaol
Itcmdb Generated
ITX-INGREDIENT-4D34B6DD6FB9ITX-INGREDIENT-8447AB95DE17ITX-INGREDIENT-A08275DD10F2ITX-INGREDIENT-ECFCA11ACD9C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82306
Jx
2.20217
Jy
2.26502
Bic
0.80402
Cic
0.63636
Phi
9.43605
Sic
0.85729
Log D
5.629
Sc 0
22
Sc 1
22
Sc 2
26
Type
Other ingredients
Alog P
5.629
Chi 0
16.2089
Chi 1
10.6682
Chi 2
8.4172
In Ch I
InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+
Mol Wt
304.43
Pmi X
72.9965
Cas Id
36700-45-5
Energy
13.33
Sc 3 C
4
Sc 3 P
29
Smiles
c1([H])c(OC([H])([H])[H])c(O[H])c([H])c([H])c1C([H])([H])C([H])([H])C(=O)\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
96
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
6.36364
Chi V 0
13.8073
Chi V 1
8.2226
Chi V 2
5.57777
C Count
19
Kappa 1
20.0454
Kappa 2
12.426
Kappa 3
9.03686
Mol Log P
4.819200000000007
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.677
Chi 3 Ch
0
Dipole X
-4.73678
Dipole Y
-4.00624
Dipole Z
0.00018
Iac Mean
1.24242
In Ch Ikey
LGZSMXJRMTYABD-MDZDMXLPSA-N
Is Chiral
0
Ob Score
23.76523.76511937
Suppress
0
Tcm Name
生姜
Admet Bbb
0.842
Chi V 3 C
0.32465
Chi V 3 P
3.68229
Es Sum D O
11.805
Es Sum T N
0
E Adj Equ
238.196
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
62.1214
Jurs Rasa
0.8278
Jurs Rncg
0.21761
Jurs Rncs
10.3059
Jurs Rpcg
0.3713
Jurs Rpcs
2.69038
Jurs Rpsa
0.17219
Jurs Sasa
586.158
Jurs Tasa
485.226
Jurs Tpsa
100.932
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
97.6908
Shadow Xz
63.7601
Shadow Yz
23.0064
Shadow Nu
6.49619
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/8-shogaol.mol2
Chi V 3 Ch
0
Dipole Mag
6.20378
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
9.529
Es Sum Ss O
5.063
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5987
Kappa 2 Am
11.1617
Kappa 3 Am
7.95649
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.201
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.573
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.697
Es Sum Dss C
0.153
Es Sum S Ch3
3.731
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-378.445
Jurs Dpsa 3
57.8893
Jurs Fnsa 1
0.82281
Jurs Fnsa 2
-1.35436
Jurs Fnsa 3
-0.0893
Jurs Fpsa 1
0.17718
Jurs Fpsa 2
0.07406
Jurs Fpsa 3
0.00946
Jurs Pnsa 1
482.302
Jurs Pnsa 2
-793.864
Jurs Pnsa 3
-52.3428
Jurs Ppsa 1
103.856
Jurs Ppsa 3
5.54655
Jurs Wnsa 1
282.705
Jurs Wnsa 2
-465.33
Jurs Wnsa 3
-30.6811
Jurs Wpsa 1
60.8762
Jurs Wpsa 3
3.25115
Num Pi Bonds
0
Tcm Name En
Zingiber officinale
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.41
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
3
Num H Donors
1
Admet Alog P98
5.63
Admet Ext Ppb
1.21645
Drug Likeness
0.471
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
2
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
3
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
4.73622
Shadow Xyfrac
0.52021
Shadow Xzfrac
0.84884
Shadow Yzfrac
0.79586
Strain Energy
16.12
Es Count Ss Ch2
8
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
304.204
Molecular Sasa
579.68
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.0896
Shadow Ylength
8.50118
Shadow Zlength
3.40039
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
CCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC
Molecular Savol
501.082
Molecule Weight
304.47
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.48824
Admet Solubility
-4.731
Canonical Smiles
CCCCCCCC=CC(=O)CCC1=CC(=C(C=C1)O)OC
Herb Alias Names
8-Shogaol36700-45-5(8)-Shogaol[8]-Shogaoltrans-(8)-Shogaol(E)-(8)-Shogaol104186-07-4AV4IK2HCNTUNII-AV4IK2HCNT
Minimized Energy
-2.79
Molecular Weight
304.200
Molecular Volume
271.31
Molecular Weight
304.424
Num Macro Chains
0
Molecular Formula
C19H28O3
Molecular Formula
C19H28O3
Molecular Formula
C19H28O3
Num Rotatable Bonds
11
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.131
Admet Ext Hepatotoxic
-12.2651
Admet Unknown Alog P98
0
Molecular Surface Area
354.75
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.146
Admet Ext Ppb Applicability#Md
12.6444
Fda Maximum Daily Dose (Fdamdd)
0.113
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2654
Admet Ext Ppb Applicability#Mdpvalue
0.017564
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
12.5664
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.471