ITCMDBv1
IngredientID 11044

Antioxidant no. 33

C14H22O

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11044
Core Entity Id
15440
Source Entity Count
1
Preferred Name
Antioxidant no. 33
Name En
Pubchem Id
7311
Smiles Canonical
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Molecular Formula
C14H22O
Molecular Weight
206.3290
Inchikey
ICKWICRCANNIBI-UHFFFAOYSA-N
Inchi
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
Isomeric Smiles
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Cas Id
50356-26-8
Ob Score
26.7430
Mol Logp
3.9872
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.6800
Polar Surface Area
20.2300
Molecular Volume
201.3400
Alogp
4.3880

Names

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

Name
Antioxidant No. 33
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Antioxidant no. 33
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antioxidant no. 33
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Hydroxy-2,4-di-tert-butylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxy-2,4-di-tert-butylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-DI-T-BUTYLPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-DI-T-BUTYLPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Di-tert-butylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-bis(tert-butyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-bis(tert-butyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-ditert-butylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
96-76-4
Role
alias
Source
HERB_v2
Preferred
No
Name
96-76-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2,4-bis(1,1-dimethylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2,4-bis(1,1-dimethylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,4-di-tert-butyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2,4-di-tert-butyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prodox 146
Role
alias
Source
HERB_v2
Preferred
No
Name
Prodox 146
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2,4-bis(1,1-dimethylethyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
137731_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
34785_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-03493 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
50356-26-8
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1910383
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-532-0
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164059-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC174502
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2,4-di(1,1-dimethylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Prodox 146A-85X
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308551
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1X1&1&R BQ CX1&1&1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01081075
Role
alias
Source
TCMBank
Preferred
No
Name
phenol,2,4-bis(1,1-dimethylethyl)
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-di-tert-butylphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蜈蚣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Centipede (Scolopendra subspinipes)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Hydroxy-2,4-di-tert-butylbenzene2,4-DI-T-BUTYLPHENOL2,4-Di-tert-butylphenol2,4-bis(tert-butyl)phenol2,4-ditert-butylphenol96-76-4Phenol, 2,4-bis(1,1-dimethylethyl)-Phenol, 2,4-di-tert-butyl-Prodox 146Phenol, 2,4-bis(1,1-dimethylethyl)137731_ALDRICH34785_FLUKA4-06-00-03493 (Beilstein Handbook Reference)50356-26-8BRN 1910383EINECS 202-532-0InChI=1/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6HNCGC00164059-01NSC174502Phenol, 2,4-di(1,1-dimethylethyl)-Prodox 146A-85XST5308551WLN: 1X1&1&R BQ CX1&1&1ZINC01081075phenol,2,4-bis(1,1-dimethylethyl)蜈蚣Centipede (Scolopendra subspinipes)12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions

Cross References

Trusted external identifiers retained for this final record.

Cas
50356-26-8
Herb
HBIN016381HBIN004370HBIN039479
Npass
NPC252821
Tcmid
304104037540376
Tcmsp
MOL002092
Sym Map
SMIT04398
Pub Chem
7311
Tcmbank
TCMBANKIN059086TCMBANKIN045934
Itcmdb Generated
ITX-INGREDIENT-30454E46D268

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.33012
Jx
3.27501
Jy
3.30729
Bic
0.55879
Cic
1.57676
Phi
2.97198
Sic
0.59641
Log D
4.388
Sc 0
15
Sc 1
15
Sc 2
24
Type
Other ingredients
Alog P
4.388
Chi 0
11.8534
Chi 1
6.62102
Chi 2
7.8258
In Ch I
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
Mol Wt
206.329
Pmi X
68.3918
Cas Id
50356-26-8
Energy
16.55
Sc 3 C
11
Sc 3 P
25
Smiles
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Zagreb
78
37 Flag
37
Chi 3 C
3.22994
Chi 3 P
4.53292
Chi V 0
10.6793
Chi V 1
5.46164
Chi V 2
6.23192
C Count
14
Kappa 1
13.0667
Kappa 2
4.10763
Kappa 3
3.2256
Mol Log P
3.987200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
65.083
Chi 3 Ch
0
Dipole X
-0.08103
Dipole Y
0.61992
Dipole Z
0.10563
Iac Mean
1.11727
In Ch Ikey
ICKWICRCANNIBI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.7429923426.743
Suppress
0
Tcm Name
蜈蚣
Admet Bbb
0.873
Chi V 3 C
2.72005
Chi V 3 P
2.67059
Es Sum D O
0
Es Sum T N
0
E Adj Equ
168.256
E Adj Mag
268.078
Hba Count
0
Hbd Count
1
Iac Total
41.3393
Jurs Rasa
0.90542
Jurs Rncg
0.39434
Jurs Rncs
14.5347
Jurs Rpcg
1
Jurs Rpcs
4.83052
Jurs Rpsa
0.09457
Jurs Sasa
389.728
Jurs Tasa
352.87
Jurs Tpsa
36.8583
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
54.9512
Shadow Xz
42.4484
Shadow Yz
30.5768
Shadow Nu
1.76299
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/蜈蚣/Structure/2,4-di-tert-butylphenol.mol2
Chi V 3 Ch
0
Dipole Mag
0.63405
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
9.836
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2505
Kappa 2 Am
3.639
Kappa 3 Am
2.81764
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.931
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.69
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
12.917
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.067
Jurs Dpsa 3
32.2278
Jurs Fnsa 1
0.9876
Jurs Fnsa 2
-0.90306
Jurs Fnsa 3
-0.08177
Jurs Fpsa 1
0.01239
Jurs Fpsa 2
0.00093
Jurs Fpsa 3
0.00093
Jurs Pnsa 1
384.898
Jurs Pnsa 2
-351.945
Jurs Pnsa 3
-31.8653
Jurs Ppsa 1
4.83052
Jurs Ppsa 3
0.36251
Jurs Wnsa 1
150.005
Jurs Wnsa 2
-137.163
Jurs Wnsa 3
-12.4188
Jurs Wpsa 1
1.88259
Jurs Wpsa 3
0.14128
Num Pi Bonds
0
Tcm Name En
Centipede (Scolopendra subspinipes)
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
20.815
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.124
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.388
Admet Ext Ppb
-0.536947
Drug Likeness
0.68
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
0
Es Count S Ch3
6
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
1
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
1.77674
Shadow Xyfrac
0.66135
Shadow Xzfrac
0.70128
Shadow Yzfrac
0.64878
Strain Energy
16.17
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
206.167
Molecular Sasa
401.695
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3302
Shadow Ylength
8.04331
Shadow Zlength
5.85947
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
0
Isomeric Smiles
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Molecular Savol
344.373
Molecule Weight
206.36
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
1.00848
Admet Solubility
-4.451
Canonical Smiles
CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Herb Alias Names
2,4-Di-tert-butylphenol96-76-42,4-DI-T-BUTYLPHENOLProdox 1461-Hydroxy-2,4-di-tert-butylbenzenePhenol, 2,4-di-tert-butyl-2,4-ditert-butylphenolPhenol, 2,4-bis(1,1-dimethylethyl)-2,4-bis(tert-butyl)phenol
Minimized Energy
0.38
Molecular Volume
201.34
Molecular Weight
206.32 g/mol
Num Macro Chains
0
Molecular Formula
C14H22O
Molecular Formula
C14H22O
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.61
Admet Ext Hepatotoxic
-4.07943
Admet Unknown Alog P98
0
Molecular Surface Area
277.61
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
7.06619
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.92154
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.072
Admet Ext Hepatotoxic Applicability#Md
6.23584
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.130865
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999918