ITCMDBv1
IngredientID 13246

Butyl hydroxy toluene

C15H24O

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13246
Core Entity Id
17890
Source Entity Count
1
Preferred Name
Butyl hydroxy toluene
Name En
Pubchem Id
31404
Smiles Canonical
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Molecular Formula
C15H24O
Molecular Weight
220.3560
Inchikey
NLZUEZXRPGMBCV-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
Isomeric Smiles
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Cas Id
50356-19-9
Ob Score
40.0200
Mol Logp
4.2956
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.6910
Polar Surface Area
20.2300
Molecular Volume
151.2600
Alogp
3.9290

Names

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

Name
Butyl hydroxy toluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyl hydroxy toluene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butyl hydroxy toluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl hydroxy toluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butylated Hydroxytoluene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butylated hydroxytoluene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butylated hydroxytoluene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butylated hydroxytoluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phenol,2,6-bis(1,1-dimethylethyl)-4-methyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
128-37-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
128-37-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Di-t-butyl-4-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Di-t-butyl-4-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Di-tert-butyl-4-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Di-tert-butyl-4-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Di-tert-butyl-p-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Di-tert-butyl-p-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BHT
Role
alias
Source
itcmdb_public
Preferred
No
Name
BHT
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylhydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylhydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
DBPC
Role
alias
Source
HERB_v2
Preferred
No
Name
DBPC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Impruvol
Role
alias
Source
HERB_v2
Preferred
No
Name
Impruvol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ionol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ionol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stavox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stavox
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2,6-Ditertbutyl-4-Methyl Phenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-Ditertbutyl-4-methyl phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Ditertbutyl-4methyl phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN;Sanchi;XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Butylated Hydroxytoluenephenol,2,6-bis(1,1-dimethylethyl)-4-methyl川芎白前Cynanchum stauntoniiCHUAN XIONG128-37-02,6-Di-t-butyl-4-methylphenol2,6-Di-tert-butyl-4-methylphenol2,6-Di-tert-butyl-p-cresolBHTButylhydroxytolueneDBPCImpruvolIonolStavox8.活血化瘀药(33-33)9.化痰止咳平喘药(34-34)blood-activating and stasis-resolving medicinalcough-suppressing and panting-calming medicinal1.活血止痛药(7-7)1.温化寒痰药(8-8)blood-activating analgesic medicinalcold-phlegm resolving and warming medicinal2,6-Ditertbutyl-4-Methyl Phenol2,6-Ditertbutyl-4methyl phenol人参REN SHENREN SHEN;Sanchi;XI YANG SHENGinseng

Cross References

Trusted external identifiers retained for this final record.

Cas
128-37-050356-19-9
Hit
C1201
Herb
HBIN004888HBIN004945HBIN004946HBIN014855HBIN019091HBIN019111HBIN019132HBIN035175HBIN039480
Npass
NPC136315NPC144682
Tcmid
2302525815328163473934745405926521
Tcmsp
MOL002850MOL008880
Sym Map
SMIT00518SMIT10093SMIT15197SMIT18974
Tcm Id
181860467114
Pub Chem
31404
Tcmbank
TCMBANKIN013291TCMBANKIN022892TCMBANKIN059827TCMBANKIN046830TCMBANKIN055805
Drug Bank
DB00117
Etcm Ingredient
Butyl hydroxy toluene2,6-Ditertbutyl-4methyl phenol
Itcmdb Generated
ITX-INGREDIENT-41991116D1F5ITX-INGREDIENT-45D0493BDC8AITX-INGREDIENT-B8E7C7396D9CITX-INGREDIENT-36E1D834B3A3ITX-INGREDIENT-6EA7BA919A0AITX-INGREDIENT-CDD424B2028C

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.1253.25162
Jx
2.727163.48045
Jy
2.759623.51678
Bic
0.500240.83228
Cic
0.333331.875
Phi
3.216293.29574
Sic
0.531250.90701
Log D
3.9284.874
Sc 0
1216
Sc 1
1216
Sc 2
1526
Type
Other ingredients
Alog P
3.9294.875
Chi 0
12.72368.97469
Chi 1
5.736387.03171
Chi 2
4.797818.38073
In Ch I
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
Mol Wt
220.356
Pmi X
51.240791.9458
Cas Id
50356-19-9
Energy
12.5319.02
Sc 3 C
123
Sc 3 P
1728
Smiles
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)Cc1(C([H])([H])[H])c([H])c([H])c(O[H])c([H])c1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]c1(O[H])c(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c1C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
5484
37 Flag
37
Chi 3 C
0.691043.44887
Chi 3 P
3.553134.8067
Chi V 0
11.60197.80058
Chi V 1
4.52235.8783
Chi V 2
3.214346.70864
C Count
1115
Kappa 1
10.083314.0625
Kappa 2
4.349114.88888
Kappa 3
3.114183.25
Mol Log P
4.295620000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.63770.125
Chi 3 Ch
0
Dipole X
-0.00726-0.40472
Dipole Y
-0.0237-0.72
Dipole Z
-0.010330
Iac Mean
1.105861.16257
In Ch Ikey
NLZUEZXRPGMBCV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.0240.0202686848.480825; 40.020269
Suppress
0
Tcm Name
川芎白前
Admet Bbb
0.7311.023
Chi V 3 C
0.320932.8669
Chi V 3 P
2.132382.87028
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313186.402
E Adj Mag
147.207296.423
Hba Count
0
Hbd Count
1
Iac Total
32.552244.2347
Jurs Rasa
0.847940.95204
Jurs Rncg
0.384390.44796
Jurs Rncs
23.80687.49592
Jurs Rpcg
1
Jurs Rpcs
3.139847.48731
Jurs Rpsa
0.047950.15205
Jurs Sasa
349.497406.667
Jurs Tasa
296.353387.167
Jurs Tpsa
19.500653.1445
Num Atoms
1216
Num Bonds
1216
Num Rings
1
Shadow Xy
53.284960.1409
Shadow Xz
30.135343.0441
Shadow Yz
23.626433.4109
Shadow Nu
1.822273.19387
Tcm Name2
Cynanchum stauntonii
V Adj Equ
139.15293.6032
V Adj Mag
110.039160
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Butylated hydroxytoluene.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Butyl hydroxy toluene.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.026840.82594
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
10.3849.236
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.24599.26944
Kappa 2 Am
3.885044.26658
Kappa 3 Am
2.633182.86404
Num Hdonors
1
Num Chains
38
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
4.1755.579
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.9353.757
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
14.8844.266
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.523-400.387
Jurs Dpsa 3
27.415933.5044
Jurs Fnsa 1
0.978570.99227
Jurs Fnsa 2
-0.78835-0.93001
Jurs Fnsa 3
-0.06681-0.09434
Jurs Fpsa 1
0.007720.02142
Jurs Fpsa 2
0.00060.00153
Jurs Fpsa 3
0.00060.00153
Jurs Pnsa 1
342.01403.527
Jurs Pnsa 2
-275.524-378.202
Jurs Pnsa 3
-27.1685-32.9684
Jurs Ppsa 1
3.139847.48731
Jurs Ppsa 3
0.247330.53603
Jurs Wnsa 1
119.531164.101
Jurs Wnsa 2
-153.802-96.2947
Jurs Wnsa 3
-11.0486-11.5223
Jurs Wpsa 1
1.276862.61679
Jurs Wpsa 3
0.100580.18734
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGCynanchum stauntonii
Level1 Name
8.活血化瘀药(33-33)9.化痰止咳平喘药(34-34)
Level2 Name
1.活血止痛药(7-7)1.温化寒痰药(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
03.482
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.0360
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.9284.875
Admet Ext Ppb
-2.35410.942105
Drug Likeness
0.691
Es Count Aa Ch
23
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
34
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
27
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
1624
Num Ring Bonds
6
Organic Count
1216
Rad Of Gyration
1.790591.95269
Shadow Xyfrac
0.559910.61975
Shadow Xzfrac
0.674070.81616
Shadow Yzfrac
0.62740.79292
Strain Energy
14.1418.06
Es Count Ss Ch2
03
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
02
Es Count Ssss N
0
Molecular Mass
164.12220.183
Molecular Sasa
370.617421.19
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.787210.8595
Shadow Ylength
8.763398.99583
Shadow Zlength
3.400095.91965
Level1 Name En
blood-activating and stasis-resolving medicinalcough-suppressing and panting-calming medicinal
Level2 Name En
blood-activating analgesic medicinalcold-phlegm resolving and warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Molecular Savol
320.882360.286
Molecule Weight
220.39
Num Atom Classes
128
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.444389-1.32693
Admet Solubility
-3.509-4.96
Canonical Smiles
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Herb Alias Names
2,6-Di-tert-butyl-4-methylphenol128-37-0Butylhydroxytoluene2,6-Di-tert-butyl-p-cresol2,6-Di-t-butyl-4-methylphenolIonolDBPCStavoxBHTImpruvol
Minimized Energy
-1.610.96
Molecular Weight
164.120
Molecular Volume
151.26215.06
Molecular Weight
164.244220.35220.35 g/mol
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C11H16O
Molecular Formula
C11H16OC15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
1216
Num Explicit Bonds
1216
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
23
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
34
Num Meso Stereo Atoms
0
Molecular Solubility
-3.384-5.039
Admet Ext Hepatotoxic
-5.35835-5.67483
Admet Unknown Alog P98
0
Molecular Surface Area
198.11299.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
23
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1230.14
Admet Ext Ppb Applicability#Md
10.14338.89872
Fda Maximum Daily Dose (Fdamdd)
0.350
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.339113.5381
Admet Ext Ppb Applicability#Mdpvalue
0.866940.997935
Molecular Fractional Polar Surface Area
0.0670.102
Admet Ext Hepatotoxic Applicability#Md
7.715688.99208
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0001358.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.4609960.944882
Quantitative Estimate Of Drug Likeness（Qed）
0.728