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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16933
- Core Entity Id
- 21991
- Source Entity Count
- 1
- Preferred Name
- Dbf
- Name En
- Pubchem Id
- 568
- Smiles Canonical
- C1=CC=C2C(=C1)C3=CC=CC=C3O2
- Molecular Formula
- C12H8O
- Molecular Weight
- 168.1950
- Inchikey
- TXCDCPKCNAJMEE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
- Isomeric Smiles
- C1=CC=C2C(=C1)C3=CC=CC=C3O2
- Cas Id
- 132-64-9
- Ob Score
- 37.2790
- Mol Logp
- 3.5860
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5000
- Polar Surface Area
- 13.1400
- Molecular Volume
- 124.1600
- Alogp
- 3.3330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dbf
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dbf
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dbf
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dbf
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dibenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dibenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dibenzofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dibenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dibenzofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
川续断
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XU DUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Himalayan Teasel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
132-64-9
Role
alias
Source
HERB_v2
Preferred
No
Name
132-64-9
Role
alias
Source
TCMBank
Preferred
No
Name
132-64-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Biphenylene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Biphenylene oxide
Role
alias
Source
TCMBank
Preferred
No
Name
2,2'-Biphenylene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Biphenylylene oxide
Role
alias
Source
TCMBank
Preferred
No
Name
2,2'-Biphenylylene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2'-Biphenylylene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
214827-48-2
Role
alias
Source
TCMBank
Preferred
No
Name
236373_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
442549_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00039
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS018166
Role
alias
Source
TCMBank
Preferred
No
Name
BCR337_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
C07729
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1436
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28145
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-926
Role
alias
Source
TCMBank
Preferred
No
Name
DBFA806467
Role
alias
Source
TCMBank
Preferred
No
Name
Dibenzo(b,d)furan
Role
alias
Source
TCMBank
Preferred
No
Name
Dibenzo[b,d]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzo[b,d]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzofurans
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzofurans
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzofurans
Role
alias
Source
TCMBank
Preferred
No
Name
Dibenzol(b,d)furan
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzol(b,d)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-071-3
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 2163
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00164102-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC1245
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5834531 Dibenzol(b,d)furan
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03861058
Role
alias
Source
TCMBank
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-diyl oxide
Role
alias
Source
TCMBank
Preferred
No
Name
c0039
Role
alias
Source
TCMBank
Preferred
No
Name
dibenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
dibenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
dibenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
dibenzofurane
Role
alias
Source
itcmdb_public
Preferred
No
Name
dibenzofurane
Role
alias
Source
HERB_v2
Preferred
No
Name
diphenylene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
diphenylene oxide
Role
alias
Source
TCMBank
Preferred
No
Name
diphenylene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dibenzofuran川续断CHUAN XU DUANHimalayan Teasel132-64-92,2'-Biphenylene oxide2,2'-Biphenylylene oxide214827-48-2236373_ALDRICH442549_SUPELCOAI3-00039AIDS018166BCR337_FLUKAC07729CCRIS 1436CHEBI:28145CPD-926DBFA806467Dibenzo(b,d)furanDibenzo[b,d]furanDibenzofuransDibenzol(b,d)furanEINECS 205-071-3HSDB 2163InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8NCGC00164102-01NSC1245SCHEMBL5834531 Dibenzol(b,d)furanZINC03861058[1,1'-Biphenyl]-2,2'-diyl oxidec0039dibenzofuranediphenylene oxide
Cross References
Trusted external identifiers retained for this final record.
Cas
132-64-9
Herb
HBIN022811HBIN023610
Npass
NPC246214
Tcmid
5379
Tcmsp
MOL005513
Sym Map
SMIT01378SMIT07260
Tcm Id
4955
Pub Chem
568
Tcmbank
TCMBANKIN052755TCMBANKIN058405
Etcm Ingredient
Dibenzofuran
Itcmdb Generated
ITX-INGREDIENT-671D0F904EBEITX-INGREDIENT-BD9562206EFAITX-INGREDIENT-EB6E3FADE9C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.16197
Jx
2.59505
Jy
2.65788
Bic
0.48131
Cic
1.53846
Phi
1.22146
Sic
0.58424
Log D
3.333
Sc 0
13
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
3.333
Chi 0
8.67336
Chi 1
6.44949
Chi 2
5.65248
In Ch I
InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Mol Wt
168.195
Pmi X
32.1809
Cas Id
132-64-9
Energy
52.26
Sc 3 C
4
Sc 3 P
30
Smiles
C1=CC=C2C(=C1)C3=CC=CC=C3O2c1([H])c(c(c([H])c([H])c([H])c2[H])c2o3)c3c([H])c([H])c1[H]
Zagreb
72
Chi 3 C
0.60549
Chi 3 P
5.09118
Chi V 0
7.02705
Chi V 1
4.31294
Chi V 2
3.09438
Kappa 1
8.31999
Kappa 2
3.29251
Kappa 3
1.33333
Mol Log P
3.586000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
51.226
Chi 3 Ch
0
Dipole X
-0.34146
Dipole Y
-0.11092
Dipole Z
0.00008
Iac Mean
1.20091
In Ch Ikey
TXCDCPKCNAJMEE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.27937.27949337.27949323
Suppress
0
Tcm Name
川续断
Admet Bbb
0.677
Chi V 3 C
0.26218
Chi V 3 P
2.2842
Es Sum D O
0
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
1
Hbd Count
0
Iac Total
25.2191
Jurs Rasa
0.92387
Jurs Rncg
0.43195
Jurs Rncs
10.3672
Jurs Rpcg
0.4279
Jurs Rpcs
2.99716
Jurs Rpsa
0.07612
Jurs Sasa
315.281
Jurs Tasa
291.281
Jurs Tpsa
24.0007
Num Atoms
13
Num Bonds
15
Num Rings
3
Shadow Xy
49.2524
Shadow Xz
28.3604
Shadow Yz
16.7508
Shadow Nu
2.99463
Tcm Name2
CHUAN XU DUAN
V Adj Equ
114.009
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/2247.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
0.35901
Es Sum Aa N
0
Es Sum Aa O
5.652
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.72342
Kappa 2 Am
2.36174
Kappa 3 Am
0.87181
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
16.205
Es Sum Aa Nh
0
Es Sum Aaa C
4.309
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-266.01
Jurs Dpsa 3
22.3757
Jurs Fnsa 1
0.92186
Jurs Fnsa 2
-0.65968
Jurs Fnsa 3
-0.06658
Jurs Fpsa 1
0.07813
Jurs Fpsa 2
0.01643
Jurs Fpsa 3
0.00439
Jurs Pnsa 1
290.646
Jurs Pnsa 2
-207.982
Jurs Pnsa 3
-20.9903
Jurs Ppsa 1
24.6357
Jurs Ppsa 3
1.38546
Jurs Wnsa 1
91.6351
Jurs Wnsa 2
-65.573
Jurs Wnsa 3
-6.61784
Jurs Wpsa 1
7.76716
Jurs Wpsa 3
0.4368
Num Pi Bonds
0
Tcm Name En
Himalayan Teasel
Admet Psa 2 D
12.554
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
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
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.333
Admet Ext Ppb
2.55529
Drug Likeness
0.5
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
4
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
0
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
8
Num Ring Bonds
15
Organic Count
13
Rad Of Gyration
2.18506
Shadow Xyfrac
0.75044
Shadow Xzfrac
0.81917
Shadow Yzfrac
0.7643
Strain Energy
28.81
Es Count Ss Ch2
0
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
168.058
Molecular Sasa
337.272
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1822
Shadow Ylength
6.44567
Shadow Zlength
3.40013
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C(=C1)C3=CC=CC=C3O2
Molecular Savol
301.282
Molecule Weight
168.194168.2
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.04579
Admet Solubility
-4.864
Canonical Smiles
C1=CC=C2C(=C1)C3=CC=CC=C3O2
Herb Alias Names
dibenzofuranDibenzo[b,d]furan132-64-9diphenylene oxide2,2'-Biphenylene oxide2,2'-Biphenylylene oxideDibenzo(b,d)furanDibenzofuransDibenzol(b,d)furandibenzofurane
Minimized Energy
23.45
Molecular Weight
168.060
Molecular Volume
124.16
Molecular Weight
168.19168.191
Molecule Formula
C12H8O
Num Macro Chains
0
Molecular Formula
C12H8O
Molecular Formula
C12H8O
Molecular Formula
C12H8O
Num Rotatable Bonds
0
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
13
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
0
Num Meso Stereo Atoms
0
Molecular Solubility
-4.153
Admet Ext Hepatotoxic
3.34772
Admet Unknown Alog P98
0
Molecular Surface Area
162.51
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
1
Molecular Polar Surface Area
13.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
12.2819
Fda Maximum Daily Dose (Fdamdd)
0.112
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7821
Admet Ext Ppb Applicability#Mdpvalue
0.048178
Molecular Fractional Polar Surface Area
0.08
Admet Ext Hepatotoxic Applicability#Md
13.1901
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000046
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.500