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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13298
- Core Entity Id
- 17949
- Source Entity Count
- 1
- Preferred Name
- Bzf
- Name En
- Pubchem Id
- 9223
- Smiles Canonical
- C1=CC=C2C(=C1)C=CO2
- Molecular Formula
- C8H6O
- Molecular Weight
- 118.1350
- Inchikey
- IANQTJSKSUMEQM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
- Isomeric Smiles
- C1=CC=C2C(=C1)C=CO2
- Cas Id
- 271-89-6
- Ob Score
- 34.3120
- Mol Logp
- 2.4328
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5170
- Polar Surface Area
- 13.1400
- Molecular Volume
- 90.5500
- Alogp
- 2.1330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
BZF
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bzf
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bzf
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bzf
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Oxidene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Oxindene
Role
alias
Source
TCMBank
Preferred
No
Name
1-benzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Benzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
271-89-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
271-89-6
Role
alias
Source
HERB_v2
Preferred
No
Name
271-89-6
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-02-00003 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-17613
Role
alias
Source
TCMBank
Preferred
No
Name
B8002_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOFURAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
BENZOFURAN
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0107704
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo(b)furan
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo[b]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo[b]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
Benzofuran (IUPAC)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzofurfuran
Role
alias
Source
TCMBank
Preferred
No
Name
Benzofurfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzofurfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
C14512
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2384
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35260
Role
alias
Source
TCMBank
Preferred
No
Name
Coumaron
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumaron
Role
alias
Source
TCMBank
Preferred
No
Name
Coumaron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarone
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarone
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cumarone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumarone
Role
alias
Source
TCMBank
Preferred
No
Name
Cumarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 205-982-6
Role
alias
Source
TCMBank
Preferred
No
Name
FR-0548
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4173
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091088-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091088-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091088-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C56166
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 1255
Role
alias
Source
TCMBank
Preferred
No
Name
SB 00762
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BOJ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01591814
Role
alias
Source
TCMBank
Preferred
No
Name
水黄杨木;九节茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUI HUANG YANG MU;JIU JIE CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Caudate Milkwort;Glabrous Sarcandra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Benzofuran1-Oxidene1-Oxindene2,3-Benzofuran271-89-65-17-02-00003 (Beilstein Handbook Reference)AI3-17613B8002_ALDRICHBENZOFURANBRN 0107704Benzo(b)furanBenzo[b]furanBenzofuran (IUPAC)BenzofurfuranC14512CCRIS 2384CHEBI:35260CoumaronCoumaroneCumaroneEINECS 205-982-6FR-0548HSDB 4173InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6NCGC00091088-01NCGC00091088-02NCGC00091088-03NCI-C56166NSC 1255SB 00762WLN: T56 BOJZINC01591814水黄杨木;九节茶SHUI HUANG YANG MU;JIU JIE CHACaudate Milkwort;Glabrous Sarcandra
Cross References
Trusted external identifiers retained for this final record.
Cas
271-89-6
Herb
HBIN019198HBIN021615
Npass
NPC206007
Tcmid
4143
Tcmsp
MOL002970
Sym Map
SMIT05117
Pub Chem
9223
Tcmbank
TCMBANKIN058398TCMBANKIN051234
Itcmdb Generated
ITX-INGREDIENT-AEAEF57FB259
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.53049
Jx
2.88404
Jy
2.97768
Bic
0.39174
Cic
1.63943
Phi
0.83268
Sic
0.48281
Log D
2.133
Sc 0
9
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
2.133
Chi 0
6.10444
Chi 1
4.46632
Chi 2
3.73551
In Ch I
InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Mol Wt
118.135
Pmi X
17.7865
Cas Id
271-89-6
Energy
37.18
Sc 3 C
2
Sc 3 P
17
Smiles
C1=CC=C2C(=C1)C=CO2
Zagreb
46
Chi 3 C
0.33333
Chi 3 P
3.21632
Chi V 0
4.87234
Chi V 1
2.88918
Chi V 2
1.95842
Kappa 1
5.76
Kappa 2
2.31952
Kappa 3
0.99653
Mol Log P
2.4328
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
34.899
Chi 3 Ch
0
Dipole X
-0.47362
Dipole Y
-0.46776
Dipole Z
0.00019
Iac Mean
1.2729
In Ch Ikey
IANQTJSKSUMEQM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.31234.31231334.3123134
Suppress
0
Tcm Name
水黄杨木;九节茶
Admet Bbb
0.307
Chi V 3 C
0.14225
Chi V 3 P
1.36162
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
19.0936
Jurs Rasa
0.89752
Jurs Rncg
0.57695
Jurs Rncs
15.0838
Jurs Rpcg
0.62174
Jurs Rpcs
4.50505
Jurs Rpsa
0.10247
Jurs Sasa
255.111
Jurs Tasa
228.967
Jurs Tpsa
26.1437
Num Atoms
9
Num Bonds
10
Num Rings
2
Shadow Xy
35.1839
Shadow Xz
21.5139
Shadow Yz
16.3816
Shadow Nu
2.32616
Tcm Name2
SHUI HUANG YANG MU;JIU JIE CHA
V Adj Equ
65.3143
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/1685.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.66566
Es Sum Aa N
0
Es Sum Aa O
5.117
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
4.62111
Kappa 2 Am
1.62172
Kappa 3 Am
0.61666
Num Hdonors
0
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.595
Es Sum Aa Nh
0
Es Sum Aaa C
2.12
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
-143.525
Jurs Dpsa 3
19.0272
Jurs Fnsa 1
0.7813
Jurs Fnsa 2
-0.42988
Jurs Fnsa 3
-0.06403
Jurs Fpsa 1
0.21869
Jurs Fpsa 2
0.03113
Jurs Fpsa 3
0.01056
Jurs Pnsa 1
199.318
Jurs Pnsa 2
-109.667
Jurs Pnsa 3
-16.3324
Jurs Ppsa 1
55.7925
Jurs Ppsa 3
2.69481
Jurs Wnsa 1
50.8481
Jurs Wnsa 2
-27.9771
Jurs Wnsa 3
-4.16657
Jurs Wpsa 1
14.2333
Jurs Wpsa 3
0.68747
Num Pi Bonds
0
Tcm Name En
Caudate Milkwort;Glabrous Sarcandra
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
2.133
Admet Ext Ppb
-0.895688
Drug Likeness
0.517
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
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
6
Num Ring Bonds
10
Organic Count
9
Rad Of Gyration
1.49944
Shadow Xyfrac
0.71171
Shadow Xzfrac
0.8
Shadow Yzfrac
0.77083
Strain Energy
17.79
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
118.042
Molecular Sasa
281.641
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.90924
Shadow Ylength
6.2503
Shadow Zlength
3.40011
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C2C(=C1)C=CO2
Molecular Savol
250.719
Molecule Weight
118.14
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.12022
Admet Solubility
-3.029
Canonical Smiles
C1=CC=C2C(=C1)C=CO2
Herb Alias Names
BENZOFURAN2,3-Benzofuran271-89-6Coumarone1-BenzofuranBenzo[b]furanCumaroneBenzofurfuranCoumaronBenzo(b)furan
Minimized Energy
19.39
Molecular Volume
90.55
Molecular Weight
118.13 g/mol
Num Macro Chains
0
Molecular Formula
C8H6O
Molecular Formula
C8H6O
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
9
Num Explicit Bonds
10
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
-2.365
Admet Ext Hepatotoxic
3.11663
Admet Unknown Alog P98
0
Molecular Surface Area
120.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.118
Admet Ext Ppb Applicability#Md
11.7321
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2165
Admet Ext Ppb Applicability#Mdpvalue
0.164671
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
12.6103
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000182
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.1e-05