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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24113
- Core Entity Id
- 29986
- Source Entity Count
- 1
- Preferred Name
- Lageracetal
- Name En
- Pubchem Id
- 22210
- Smiles Canonical
- CCCCOC(CCC)OCCCC
- Molecular Formula
- C12H26O2
- Molecular Weight
- 202.3380
- Inchikey
- WQRBJFZKPWPIJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3
- Isomeric Smiles
- CCCCOC(CCC)OCCCC
- Cas Id
- 5921-80-2
- Ob Score
- 26.6968
- Mol Logp
- 3.7460
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3970
- Polar Surface Area
- 18.4600
- Molecular Volume
- 208.8800
- Alogp
- 3.8460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lageracetal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lageracetal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lageracetal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lageracetal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lageracetal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lageracetal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
紫薇花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI WEI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common CrapemyrtIe FIower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,1-DIBUTOXYBUTANE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1-DIBUTOXYBUTANE
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-DIBUTOXYBUTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5921-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5921-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
5921-80-2
Role
alias
Source
TCMBank
Preferred
No
Name
BUTANAL DIBUTYL ACETAL
Role
alias
Source
HERB_v2
Preferred
No
Name
BUTANAL DIBUTYL ACETAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane, 1,1-dibutoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Butane, 1,1-dibutoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane, 1,1-dibutoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyraldehyde, dibutyl acetal
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00561028
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00561028
Role
alias
Source
HERB_v2
Preferred
No
Name
butyraldehyde dibutyl acetal
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyraldehyde dibutyl acetal
Role
alias
Source
HERB_v2
Preferred
No
Name
lageracetal
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
紫薇花ZI WEI HUACommon CrapemyrtIe FIower1,1-DIBUTOXYBUTANE5921-80-2BUTANAL DIBUTYL ACETALButane, 1,1-dibutoxy-Butyraldehyde, dibutyl acetalMFCD00561028butyraldehyde dibutyl acetal
Cross References
Trusted external identifiers retained for this final record.
Cas
5921-80-2
Herb
HBIN032552
Npass
NPC79483
Tcmid
31412
Tcmsp
MOL008538
Sym Map
SMIT09811
Pub Chem
22210
Tcmbank
TCMBANKIN046358
Etcm Ingredient
Lageracetal
Itcmdb Generated
ITX-INGREDIENT-8FABAE4DA1F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.21702
Jx
3.2815
Jy
3.49052
Bic
0.59912
Cic
1.59033
Phi
10.9346
Sic
0.58229
Log D
3.846
Sc 0
14
Sc 1
13
Sc 2
13
Type
Other ingredients
Alog P
3.846
Chi 0
10.6484
Chi 1
6.84606
Chi 2
4.64626
In Ch I
InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3
Mol Wt
202.3379999999999
Pmi X
153.189
Cas Id
5921-80-2
Energy
3.76
Sc 3 C
1
Sc 3 P
13
Smiles
C([H])([H])(C([H])([H])[H])C([H])([H])C([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
52
Chi 3 C
0.20412
Chi 3 P
3.12877
Chi V 0
10.0507
Chi V 1
6.07832
Chi V 2
3.66692
Kappa 1
14
Kappa 2
11.0769
Kappa 3
9.37278
Mol Log P
3.746000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.524
Chi 3 Ch
0
Dipole X
-0.57208
Dipole Y
-0.63484
Dipole Z
-1.04848
Iac Mean
1.14115
In Ch Ikey
WQRBJFZKPWPIJD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.6968486926.69684926.697
Suppress
0
Tcm Name
紫薇花
Admet Bbb
0.752
Chi V 3 C
0.06804
Chi V 3 P
2.12764
Es Sum D O
0
Es Sum T N
0
E Adj Equ
104.676
E Adj Mag
122.211
Hba Count
2
Hbd Count
0
Iac Total
45.6461
Jurs Rasa
0.95002
Jurs Rncg
0.31436
Jurs Rncs
2.55992
Jurs Rpcg
0.61225
Jurs Rpcs
5.47143
Jurs Rpsa
0.04997
Jurs Sasa
445.923
Jurs Tasa
423.637
Jurs Tpsa
22.2864
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
64.4311
Shadow Xz
42.7108
Shadow Yz
37.2469
Shadow Nu
3.02832
Tcm Name2
ZI WEI HUA
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4799.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.35262
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
11.294
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.92
Kappa 2 Am
10.9974
Kappa 3 Am
9.29501
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
6.519
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-362.838
Jurs Dpsa 3
31.0483
Jurs Fnsa 1
0.90683
Jurs Fnsa 2
-1.01717
Jurs Fnsa 3
-0.06284
Jurs Fpsa 1
0.09316
Jurs Fpsa 2
0.02391
Jurs Fpsa 3
0.00678
Jurs Pnsa 1
404.381
Jurs Pnsa 2
-453.576
Jurs Pnsa 3
-28.0214
Jurs Ppsa 1
41.5425
Jurs Ppsa 3
3.02693
Jurs Wnsa 1
180.323
Jurs Wnsa 2
-202.26
Jurs Wnsa 3
-12.4954
Jurs Wpsa 1
18.5248
Jurs Wpsa 3
1.34977
Num Pi Bonds
0
Tcm Name En
Common CrapemyrtIe FIower
Admet Psa 2 D
17.86
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.479
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.039
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.846
Admet Ext Ppb
-2.96069
Drug Likeness
0.397
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
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
2
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
3.35488
Shadow Xyfrac
0.44048
Shadow Xzfrac
0.77062
Shadow Yzfrac
0.77113
Strain Energy
1.49
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
202.193
Molecular Sasa
459.51
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9553
Shadow Ylength
11.2906
Shadow Zlength
4.27803
Admet Bbb Level
0
Isomeric Smiles
CCCCOC(CCC)OCCCC
Molecular Savol
388.513
Molecule Weight
202.38
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.714361
Admet Solubility
-3.296
Canonical Smiles
CCCCOC(CCC)OCCCC
Herb Alias Names
1,1-DIBUTOXYBUTANE5921-80-2Butane, 1,1-dibutoxy-butyraldehyde dibutyl acetalButyraldehyde, dibutyl acetalButane,1,1-dibutoxy-ButyraldehydeDibutylAcetalMFCD00561028BUTANAL DIBUTYL ACETAL
Minimized Energy
2.27
Molecular Weight
202.190
Molecular Volume
208.88
Molecular Weight
202.334
Num Macro Chains
0
Molecular Formula
C12H26O2
Molecular Formula
C12H26O2
Molecular Formula
C12H26O2
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
28.7127
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.687
Admet Ext Hepatotoxic
-3.00659
Admet Unknown Alog P98
0
Molecular Surface Area
267.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
18.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.062
Admet Ext Ppb Applicability#Md
17.4471
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7636
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
6.46865
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004875
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999676
Quantitative Estimate Of Drug Likeness（Qed）
0.397