IngredientID 774
2,4-dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione
C22H32O2
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 774
- Core Entity Id
- 4054
- Source Entity Count
- 1
- Preferred Name
- 2,4-dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione
- Name En
- Pubchem Id
- 78407176
- Smiles Canonical
- CC(C)=C(C)c1cc(C/C(O)=C(\C)C(=O)C(C)C)cc(C(C)C)c1
- Molecular Formula
- C22H32O2
- Molecular Weight
- 328.4880
- Inchikey
- LRUOVXTWXUASCO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H32O2/c1-13(2)16(7)20-10-18(9-19(12-20)14(3)4)11-21(23)17(8)22(24)15(5)6/h9-10,12,14-15,24H,11H2,1-8H3
- Isomeric Smiles
- Cas Id
- Ob Score
- 6.0576
- Mol Logp
- 6.4280
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 309.0400
- Alogp
- 6.4280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dimethyl-6(3-Methyl-Isobuten-5-Isopropyl)-Phenyl-3,5 Hexanedione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4-Dimethyl-6(3-Methyl-Isobuten-5-Isopropyl)-Phenyl-3,5 Hexanedione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4-Dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-Dimethyl-6-(3'-methyl-isobuten-5'-isopropyl)-phenyl-3,5-hexanedione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
显脉旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN MAI XUAN FU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Veined Inula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Veined lnula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,4-dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4-Dimethyl-6-(3'-methyl-isobuten-5'-isopropyl)-phenyl-3,5-hexanedione显脉旋覆花XIAN MAI XUAN FU HUAVeined InulaVeined lnula
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004352HBIN004353
Tcmid
258366374
Tcmsp
MOL008947
Sym Map
SMIT10147
Tcmbank
TCMBANKIN015635TCMBANKIN033690TCMBANKIN040778
Etcm Ingredient
2,4-Dimethyl-6(3-methyl-isobuten-5-isopropyl)-phenyl-3,5 hexanedione
Itcmdb Generated
ITX-INGREDIENT-71ABBCCD22F6ITX-INGREDIENT-C7F41C39A20E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.4031
Jx
3.2848
Jy
3.32659
Bic
0.69353
Cic
1.18185
Phi
7.16037
Sic
0.74223
Log D
5.967
Sc 0
24
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
6.428
Chi 0
18.6019
Chi 1
11.0395
Chi 2
10.6157
Pmi X
214.797
Energy
25.8
Sc 3 C
10
Sc 3 P
40
Smiles
c1(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c(C([H])([H])\C(\O[H])=C(/C([H])([H])[H])\C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c(\C(=C(\C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])c1[H]
Zagreb
116
Chi 3 C
2.35051
Chi 3 P
8.0992
Chi V 0
16.4493
Chi V 1
8.75364
Chi V 2
7.51039
Kappa 1
22.0417
Kappa 2
9.62975
Kappa 3
6.35249
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.644
Chi 3 Ch
0
Dipole X
-3.49706
Dipole Y
-5.78624
Dipole Z
0.36158
Iac Mean
1.16257
Is Chiral
0
Ob Score
6.0576475316.0576486.058
Suppress
0
Tcm Name
显脉旋覆花
Admet Bbb
1.23
Chi V 3 C
1.51274
Chi V 3 P
4.56322
Es Sum D O
12.088
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
1
Hbd Count
1
Iac Total
65.1044
Jurs Rasa
0.93638
Jurs Rncg
0.25102
Jurs Rncs
2.74338
Jurs Rpcg
0.58937
Jurs Rpcs
3.84342
Jurs Rpsa
0.06361
Jurs Sasa
565.91
Jurs Tasa
529.909
Jurs Tpsa
36.0011
Num Atoms
24
Num Bonds
24
Num Rings
1
Shadow Xy
104.942
Shadow Xz
50.4834
Shadow Yz
38.3075
Shadow Nu
3.5213
Tcm Name2
XIAN MAI XUAN FU HUA
V Adj Equ
238.358
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/2527.mol2/TCM_database/2007_3d_all/06375.mol2
Reference
795
Chi V 3 Ch
0
Dipole Mag
6.77057
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
10.405
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.3748
Kappa 2 Am
8.43439
Kappa 3 Am
5.43787
Num Chains
10
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
6.482
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.491
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.203
Es Sum S Ch3
16.116
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-463.986
Jurs Dpsa 3
36.8602
Jurs Fnsa 1
0.90994
Jurs Fnsa 2
-1.32142
Jurs Fnsa 3
-0.0613
Jurs Fpsa 1
0.09005
Jurs Fpsa 2
0.02488
Jurs Fpsa 3
0.00383
Jurs Pnsa 1
514.948
Jurs Pnsa 2
-747.801
Jurs Pnsa 3
-34.6896
Jurs Ppsa 1
50.962
Jurs Ppsa 3
2.1706
Jurs Wnsa 1
291.414
Jurs Wnsa 2
-423.188
Jurs Wnsa 3
-19.6312
Jurs Wpsa 1
28.8399
Jurs Wpsa 3
1.22836
Num Pi Bonds
0
Tcm Name En
Veined InulaVeined lnula
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.396
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.315
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
6.428
Admet Ext Ppb
2.54404
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
0
Es Count Dss C
5
Es Count S Ch3
8
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
32
Num Ring Bonds
6
Organic Count
24
Rad Of Gyration
2.93204
Shadow Xyfrac
0.56116
Shadow Xzfrac
0.73634
Shadow Yzfrac
0.72131
Strain Energy
19.76
Es Count Ss Ch2
1
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
328.24
Molecular Sasa
581.339
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5377
Shadow Ylength
12.0359
Shadow Zlength
4.41247
Admet Bbb Level
0
Molecular Savol
498.589
Molecule Weight
328.54
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.20627
Admet Solubility
-6.252
Minimized Energy
6.04
Molecular Weight
328.240
Molecular Volume
309.04
Molecular Weight
328.488
Num Macro Chains
0
Molecular Formula
C22H32O2
Molecular Formula
C22H32O2
Molecular Formula
C22H32O2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.371
Admet Ext Hepatotoxic
0.804132
Admet Unknown Alog P98
0
Molecular Surface Area
408.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
11.4417
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7129
Admet Ext Ppb Applicability#Mdpvalue
0.272419
Molecular Fractional Polar Surface Area
0.091
Admet Ext Hepatotoxic Applicability#Md
13.5565
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.611