ITCMDBv1
IngredientID 5593

4,4'-methylene bis[2,3,5,6-tetramethyl phenol]

C22H30O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5593
Core Entity Id
9407
Source Entity Count
1
Preferred Name
4,4'-methylene bis[2,3,5,6-tetramethyl phenol]
Name En
Pubchem Id
5319610
Smiles Canonical
CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C
Molecular Formula
C22H30O2
Molecular Weight
326.4800
Inchikey
WWQHGOVPEGRHPG-UHFFFAOYSA-N
Inchi
InChI=1S/C22H30O2/c1-11-15(5)21(23)16(6)12(2)19(11)9-10-20-13(3)17(7)22(24)18(8)14(20)4/h23-24H,9-10H2,1-8H3
Isomeric Smiles
CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C
Cas Id
Ob Score
Mol Logp
5.3504
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.7980
Polar Surface Area
40.4600
Molecular Volume
301.4900
Alogp
7.6660

Names

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

Name
4,4'-Methylene Bis[2,3,5,6-Tetramethyl Phenol]
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4',4'-methylene bis[2,3,5,6-tetramethyl phenol]
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',4'-methylene bis[2,3,5,6-tetramethyl phenol]
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,4'-Methylene Bis[2,3,5,6-Tetramethyl Phenol]
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,4'-Methylene bis[2,3,5,6-tetramethyl phenol]
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,4'-methylene bis[2,3,5,6-tetramethyl phenol]
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[2-(4-hydroxy-2,3,5,6-tetramethylphenyl)ethyl]-2,3,5,6-tetramethylphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[2-(4-hydroxy-2,3,5,6-tetramethylphenyl)ethyl]-2,3,5,6-tetramethylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYCI
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYCI
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4',4'-methylene bis[2,3,5,6-tetramethyl phenol]4-[2-(4-hydroxy-2,3,5,6-tetramethylphenyl)ethyl]-2,3,5,6-tetramethylphenolAC1NSYCI

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009966HBIN009967
Npass
NPC252144
Tcmid
1434231602
Sym Map
SMIT16602
Pub Chem
5319610
Tcmbank
TCMBANKIN044722TCMBANKIN044882
Etcm Ingredient
4,4'-Methylene bis[2,3,5,6-tetramethyl phenol]
Itcmdb Generated
ITX-INGREDIENT-DDF05B2AA9FE

Attributes

Merged source attributes and domain-specific metadata.

Ic
1.65002
Jx
2.45638
Jy
2.48221
Bic
0.33305
Cic
2.93494
Phi
5.21706
Sic
0.35987
Log D
7.666
Sc 0
24
Sc 1
25
Sc 2
38
Type
Other ingredients
Alog P
7.666
Chi 0
18.3424
Chi 1
11.09
Chi 2
10.4962
In Ch I
InChI=1S/C22H30O2/c1-11-15(5)21(23)16(6)12(2)19(11)9-10-20-13(3)17(7)22(24)18(8)14(20)4/h23-24H,9-10H2,1-8H3
Mol Wt
326.4800000000001
Pmi X
127.593
Energy
49.03
Sc 3 C
12
Sc 3 P
53
Smiles
CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C
Zagreb
126
Chi 3 C
2.19666
Chi 3 P
10.1695
Chi V 0
16.3086
Chi V 1
8.65431
Chi V 2
7.15432
Kappa 1
20.3136
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
5.350360000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.114
Chi 3 Ch
0
Dipole X
-0.01506
Dipole Y
0.01161
Dipole Z
0.00012
Iac Mean
1.17499
In Ch Ikey
WWQHGOVPEGRHPG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
1.28858
Chi V 3 P
6.10648
Es Sum D O
0
Es Sum T N
0
E Adj Equ
333.714
E Adj Mag
474.842
Hba Count
0
Hbd Count
2
Iac Total
63.4497
Jurs Rasa
0.85593
Jurs Rncg
0.25884
Jurs Rncs
9.92893
Jurs Rpcg
0.5
Jurs Rpcs
3.62289
Jurs Rpsa
0.14406
Jurs Sasa
536.984
Jurs Tasa
459.624
Jurs Tpsa
77.3595
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
102.778
Shadow Xz
44.0498
Shadow Yz
24.0419
Shadow Nu
4.58107
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5626.mol2/TCM_database/2007_3d_all/14349.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.01901
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
20.482
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6951
Kappa 2 Am
6.69744
Kappa 3 Am
3.04236
Num Hdonors
2
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
12.246
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
16.372
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-508.484
Jurs Dpsa 3
45.2309
Jurs Fnsa 1
0.97346
Jurs Fnsa 2
-1.35506
Jurs Fnsa 3
-0.08218
Jurs Fpsa 1
0.02653
Jurs Fpsa 2
0.00412
Jurs Fpsa 3
0.00206
Jurs Pnsa 1
522.734
Jurs Pnsa 2
-727.644
Jurs Pnsa 3
-44.1241
Jurs Ppsa 1
14.25
Jurs Ppsa 3
1.10681
Jurs Wnsa 1
280.7
Jurs Wnsa 2
-390.733
Jurs Wnsa 3
-23.6939
Jurs Wpsa 1
7.65204
Jurs Wpsa 3
0.59434
Num Pi Bonds
0
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.898
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
2
Num H Donors
2
Admet Alog P98
7.666
Admet Ext Ppb
3.99445
Drug Likeness
0.798
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
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
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.2706
Shadow Xyfrac
0.75407
Shadow Xzfrac
0.83048
Shadow Yzfrac
0.80808
Strain Energy
34.53
Es Count Ss Ch2
2
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
326.225
Molecular Sasa
571.064
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.588
Shadow Ylength
8.74363
Shadow Zlength
3.40268
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C
Molecular Savol
493.145
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.516474
Admet Solubility
-7.27
Canonical Smiles
CC1=C(C(=C(C(=C1CCC2=C(C(=C(C(=C2C)C)O)C)C)C)C)O)C
Minimized Energy
14.5
Molecular Weight
326.220
Molecular Volume
301.49
Molecular Weight
326.472
Num Macro Chains
0
Molecular Formula
C22H30O2
Molecular Formula
C22H30O2
Molecular Formula
C22H30O2
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-7.627
Admet Ext Hepatotoxic
0.793748
Admet Unknown Alog P98
0
Molecular Surface Area
393.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
12.4229
Fda Maximum Daily Dose (Fdamdd)
0.750
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.4171
Admet Ext Ppb Applicability#Mdpvalue
0.033153
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
9.62341
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.187985
Quantitative Estimate Of Drug Likeness（Qed）
0.798