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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6476
- Core Entity Id
- 10376
- Source Entity Count
- 1
- Preferred Name
- 5-methoxyfuraldehyde
- Name En
- Pubchem Id
- 6208
- Smiles Canonical
- COc1ccc(C=O)o1
- Molecular Formula
- C6H6O3
- Molecular Weight
- 126.1110
- Inchikey
- RJGBSYZFOCAGQY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O3/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3
- Isomeric Smiles
- COC1=CC=C(O1)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.1007
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5570
- Polar Surface Area
- 39.4400
- Molecular Volume
- 95.6900
- Alogp
- 1.0920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methoxyfuraldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Methoxyfuraldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Methoxyfuraldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-methoxyfuraldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxyfuraldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
党参;藏红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG SHEN;ZANG HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Asiabell;Saffron Crocus Stigma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Furancarboxaldehyde, 5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Furancarboxaldehyde, 5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
21300-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
21300-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-2-furancarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-2-furancarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxyfuran-2-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxyfuran-2-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxyfurfural
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxyfurfural
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00274481
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00274481
Role
alias
Source
itcmdb_public
Preferred
No
Name
RJGBSYZFOCAGQY-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RJGBSYZFOCAGQY-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL54493
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL54493
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-formyl-5-methoxyfuran
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1M10
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6QB2
Role
alias
Source
TCMBank
Preferred
No
Name
AK587395
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS017669778
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4E6383
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-025-194-679
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2041308
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
党参;藏红花DANG SHEN;ZANG HONG HUAPilose Asiabell;Saffron Crocus Stigma2-Furancarboxaldehyde, 5-methoxy-21300-07-25-Methoxy-2-furancarboxaldehyde5-methoxyfuran-2-carbaldehyde5-methoxyfurfuralDTXSID00274481RJGBSYZFOCAGQY-UHFFFAOYSA-NSCHEMBL544932-formyl-5-methoxyfuranAC1L1M10AC1Q6QB2AK587395AKOS017669778CTK4E6383MolPort-025-194-679ZINC2041308
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011754HBIN005630
Npass
NPC142691
Tcmid
1392439331
Sym Map
SMIT16499
Pub Chem
6208
Tcmbank
TCMBANKIN051382TCMBANKIN061859
Etcm Ingredient
5-Methoxyfuraldehyde
Itcmdb Generated
ITX-INGREDIENT-9120139E0A45ITX-INGREDIENT-F364E3250F28
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.67346
Jy
2.91804
Bic
0.80895
Cic
0.22222
Phi
1.64832
Sic
0.92989
Log D
1.092
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
1.092
Chi 0
6.69023
Chi 1
4.3637
Chi 2
3.36159
In Ch I
InChI=1S/C6H6O3/c1-8-6-3-2-5(4-7)9-6/h2-4H,1H3
Mol Wt
126.111
Pmi X
13.9045
Energy
24.99
Sc 3 C
2
Sc 3 P
13
Smiles
c1([H])c(C([H])=O)oc(OC([H])([H])[H])c1[H]
Zagreb
40
Chi 3 C
0.40824
Chi 3 P
2.80453
Chi V 0
4.95679
Chi V 1
2.45568
Chi V 2
1.47877
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
1.70414
Mol Log P
1.1007
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
30.756
Chi 3 Ch
0
Dipole X
0.29585
Dipole Y
0.7114
Dipole Z
-0.00017
Iac Mean
1.52192
In Ch Ikey
RJGBSYZFOCAGQY-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
党参;藏红花
Admet Bbb
-0.43
Chi V 3 C
0.11615
Chi V 3 P
0.91946
Es Sum D O
9.986
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
3
Hbd Count
0
Iac Total
22.8289
Jurs Rasa
0.68595
Jurs Rncg
0.35124
Jurs Rncs
8.27962
Jurs Rpcg
0.35423
Jurs Rpcs
3.08005
Jurs Rpsa
0.31404
Jurs Sasa
274.992
Jurs Tasa
188.632
Jurs Tpsa
86.3598
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.8121
Shadow Xz
25.6514
Shadow Yz
16.174
Shadow Nu
2.76056
Tcm Name2
DANG SHEN;ZANG HONG HUA
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/5389.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.77047
Es Sum Aa N
0
Es Sum Aa O
4.791
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.671
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.03642
Kappa 2 Am
2.45756
Kappa 3 Am
1.1744
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.134
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.642
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.627
Es Sum Dss C
0
Es Sum S Ch3
1.479
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-34.9147
Jurs Dpsa 3
38.9401
Jurs Fnsa 1
0.56348
Jurs Fnsa 2
-0.52695
Jurs Fnsa 3
-0.09817
Jurs Fpsa 1
0.43651
Jurs Fpsa 2
0.23106
Jurs Fpsa 3
0.04343
Jurs Pnsa 1
154.953
Jurs Pnsa 2
-144.907
Jurs Pnsa 3
-26.9949
Jurs Ppsa 1
120.039
Jurs Ppsa 3
11.9452
Jurs Wnsa 1
42.6109
Jurs Wnsa 2
-39.8481
Jurs Wnsa 3
-7.42336
Jurs Wpsa 1
33.0096
Jurs Wpsa 3
3.28483
Num Pi Bonds
0
Tcm Name En
Pilose Asiabell;Saffron Crocus Stigma
Admet Psa 2 D
38.785
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
1
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
3
Num H Donors
0
Admet Alog P98
1.092
Admet Ext Ppb
-5.06085
Drug Likeness
0.557
Es Count Aa Ch
2
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
1
Es Count Dss C
0
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.66157
Shadow Xyfrac
0.63829
Shadow Xzfrac
0.80378
Shadow Yzfrac
0.77419
Strain Energy
7.91
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
126.032
Molecular Sasa
289.821
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.38609
Shadow Ylength
6.14443
Shadow Zlength
3.40006
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(O1)C=O
Molecular Savol
257.852
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.64266
Admet Solubility
-1.525
Canonical Smiles
COC1=CC=C(O1)C=O
Herb Alias Names
5-methoxyfuran-2-carbaldehyde21300-07-22-Furancarboxaldehyde, 5-methoxy-5-methoxyfurfural5-methoxy-furan-2-carbaldehydeSCHEMBL544935-Methoxy-2-furancarboxaldehydeDTXSID00274481RJGBSYZFOCAGQY-UHFFFAOYSA-N
Minimized Energy
17.08
Molecular Weight
126.030
Molecular Volume
95.69
Molecular Weight
126.11
Num Macro Chains
0
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.119
Admet Ext Hepatotoxic
-3.52637
Admet Unknown Alog P98
0
Molecular Surface Area
138.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.228
Admet Ext Ppb Applicability#Md
9.05898
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3713
Admet Ext Ppb Applicability#Mdpvalue
0.995796
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
11.0586
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005136
Quantitative Estimate Of Drug Likeness（Qed）
0.557