Relationship Network
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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16954
- Core Entity Id
- 22013
- Source Entity Count
- 1
- Preferred Name
- Dibutyl phthalate
- Name En
- Pubchem Id
- 3026
- Smiles Canonical
- CCCCOC(=O)c1ccccc1C(=O)OCCCC
- Molecular Formula
- C16H22O4
- Molecular Weight
- 278.3480
- Inchikey
- DOIRQSBPFJWKBE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
- Isomeric Smiles
- CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
- Cas Id
- 87-74-2
- Ob Score
- Mol Logp
- 3.6004
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5380
- Polar Surface Area
- 52.6000
- Molecular Volume
- 237.3500
- Alogp
- 4.1980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dibutyl Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dibutyl phthalate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dibutyl phthalate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dibutyl phthalate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dibutylphthalate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肉豆蔻; 牛膝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans; Achyranthes bidentata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
84-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
84-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Celluflex DPB
Role
alias
Source
HERB_v2
Preferred
No
Name
Celluflex DPB
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIBUTYLPHTHALATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIBUTYLPHTHALATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Di-n-butyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Di-n-butyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Genoplast B
Role
alias
Source
HERB_v2
Preferred
No
Name
Genoplast B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palatinol C
Role
alias
Source
HERB_v2
Preferred
No
Name
Palatinol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Unimoll DB
Role
alias
Source
HERB_v2
Preferred
No
Name
Unimoll DB
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butyl phthalate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl phthalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
牛膝;漏卢/山防风;牛膝;华东蓝刺头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XI;HUA DONG LAN CI TOU;NIU XI;HUA DONG LAN CI TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Twotooth Achyranthes;Twotooth Achyranthes ;East China Globethistle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Di-N-Butyl Phthalate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
dibutylphthalate肉豆蔻; 牛膝Myristica fragrans; Achyranthes bidentata84-74-2Butyl phthalateCelluflex DPBDi-n-butyl phthalateGenoplast BPalatinol CUnimoll DBn-Butyl phthalate14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal牛膝;漏卢/山防风;牛膝;华东蓝刺头NIU XI;HUA DONG LAN CI TOU;NIU XI;HUA DONG LAN CI TOUTwotooth Achyranthes;Twotooth Achyranthes ;East China Globethistle
Cross References
Trusted external identifiers retained for this final record.
Cas
87-74-284-74-2
Hit
C0014
Herb
HBIN023631HBIN000728HBIN000729HBIN019145HBIN022815HBIN024096HBIN036450HBIN039655
Npass
NPC10251
Tcmid
3295743040540336035372193888940306
Tcmsp
MOL000676
Sym Map
SMIT01379SMIT03221SMIT23526
Tcm Id
4953248969591
Pub Chem
3026
Tcmbank
TCMBANKIN052921TCMBANKIN057886TCMBANKIN061207
Etcm Ingredient
dibutylphthalate
Itcmdb Generated
ITX-INGREDIENT-84F2F66A00FCITX-INGREDIENT-8555142BECDEITX-INGREDIENT-63C771525E65ITX-INGREDIENT-CBFC7A1F4EC1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.60716
Jy
2.7467
Bic
0.67227
Cic
1.19999
Phi
7.76629
Sic
0.72234
Log D
4.198
Sc 0
20
Sc 1
20
Sc 2
24
Type
Other ingredients
Alog P
4.198
Chi 0
14.7947
Chi 1
9.7019
Chi 2
7.55829
In Ch I
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Mol Wt
278.348
Pmi X
169.988
Cas Id
87-74-2
Energy
22.73
Sc 3 C
4
Sc 3 P
29
Smiles
C(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(=O)c1c([H])c([H])c([H])c([H])c1C(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O
Zagreb
88
37 Flag
37
Chi 3 C
0.74357
Chi 3 P
5.86269
Chi V 0
12.185
Chi V 1
7.13541
Chi V 2
4.52452
C Count
16
Kappa 1
18.05
Kappa 2
10.6875
Kappa 3
6.54934
Mol Log P
3.600400000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.859
Chi 3 Ch
0
Dipole X
-1.35214
Dipole Y
-0.78082
Dipole Z
-0.00013
Iac Mean
1.34213
In Ch Ikey
DOIRQSBPFJWKBE-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
肉豆蔻; 牛膝
Admet Bbb
0.313
Chi V 3 C
0.22767
Chi V 3 P
2.82898
Es Sum D O
23.889
Es Sum T N
0
E Adj Equ
211.744
E Adj Mag
268.078
Hba Count
4
Hbd Count
0
Iac Total
56.3698
Jurs Rasa
0.84017
Jurs Rncg
0.18787
Jurs Rncs
2.21427
Jurs Rpcg
0.3575
Jurs Rpcs
3.19481
Jurs Rpsa
0.15982
Jurs Sasa
512.56
Jurs Tasa
430.641
Jurs Tpsa
81.9191
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
85.7402
Shadow Xz
51.1525
Shadow Yz
26.3451
Shadow Nu
5.26947
Tcm Name2
NIU XI;HUA DONG LAN CI TOU;NIU XI;HUA DONG LAN CI TOU
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/dibutyl phthalate.mol2; /TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/dibutyl phthalate.mol2
Reference
582, 660
Chi V 3 Ch
0
Dipole Mag
1.56138
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
10.276
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5341
Kappa 2 Am
9.39427
Kappa 3 Am
5.56739
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.591
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.537
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.942
Es Sum S Ch3
4.041
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-376.34
Jurs Dpsa 3
46.9474
Jurs Fnsa 1
0.86711
Jurs Fnsa 2
-1.44049
Jurs Fnsa 3
-0.07585
Jurs Fpsa 1
0.13288
Jurs Fpsa 2
0.10908
Jurs Fpsa 3
0.01574
Jurs Pnsa 1
444.45
Jurs Pnsa 2
-738.335
Jurs Pnsa 3
-38.8752
Jurs Ppsa 1
68.1104
Jurs Ppsa 3
8.07218
Jurs Wnsa 1
227.807
Jurs Wnsa 2
-378.441
Jurs Wnsa 3
-19.9259
Jurs Wpsa 1
34.9107
Jurs Wpsa 3
4.13748
Num Pi Bonds
0
Tcm Name En
Myristica fragrans; Achyranthes bidentata
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
52.461
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
4.272
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
4
Num H Donors
0
Admet Alog P98
4.198
Admet Ext Ppb
-0.491023
Drug Likeness
0.538
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
20
Rad Of Gyration
3.19872
Shadow Xyfrac
0.50324
Shadow Xzfrac
0.8395
Shadow Yzfrac
0.81481
Strain Energy
20.98
Es Count Ss Ch2
6
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
278.152
Molecular Sasa
519.45
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9186
Shadow Ylength
9.50832
Shadow Zlength
3.40046
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
Molecular Savol
451.094
Molecule Weight
278.346
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.878823
Admet Solubility
-4.15
Canonical Smiles
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC
Herb Alias Names
84-74-2Di-n-butyl phthalaten-Butyl phthalateButyl phthalateGenoplast BPalatinol CCelluflex DPBDIBUTYLPHTHALATEUnimoll DB
Minimized Energy
1.75
Molecular Weight
276.140
Molecular Volume
237.35
Molecular Weight
278.343
Molecule Formula
C16H22O4
Num Macro Chains
0
Molecular Formula
C16H20O4-2
Molecular Formula
C16H22O4
Molecular Formula
C16H22O4
Num Rotatable Bonds
8
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.21
Admet Ext Hepatotoxic
-8.36313
Admet Unknown Alog P98
0
Molecular Surface Area
314.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
10.387
Fda Maximum Daily Dose (Fdamdd)
0.005
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6684
Admet Ext Ppb Applicability#Mdpvalue
0.782713
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
8.35573
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000661
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.766953
Quantitative Estimate Of Drug Likeness（Qed）
0.759