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Herb: 8Ingredient: 1Target: 2Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18712
- Core Entity Id
- 23977
- Source Entity Count
- 1
- Preferred Name
- Ethyl furan
- Name En
- Pubchem Id
- 18554
- Smiles Canonical
- CCC1=CC=CO1
- Molecular Formula
- C6H8O
- Molecular Weight
- 96.1290
- Inchikey
- HLPIHRDZBHXTFJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
- Isomeric Smiles
- CCC1=CC=CO1
- Cas Id
- 3208-16-0
- Ob Score
- 55.0730
- Mol Logp
- 1.8420
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5200
- Polar Surface Area
- 13.1400
- Molecular Volume
- 82.3100
- Alogp
- 1.7460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Furan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl furan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl furan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Ethyl furane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethyl furane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethyloxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethyloxole
Role
alias
Source
HERB_v2
Preferred
No
Name
3208-16-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3208-16-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4387
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4387
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3673
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3673
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furan, .alpha.-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, .alpha.-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furan, 2-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ethylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ethylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ethyl-furan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-ethylfuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Ethyl furane2-Ethylfuran2-Ethyloxole3208-16-0CCRIS 4387FEMA No. 3673Furan, .alpha.-ethyl-Furan, 2-ethyl-alpha-Ethylfuran2-ethyl-furan茵陈Artemisia capillariesVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
3208-16-0
Herb
HBIN025918HBIN005619
Npass
NPC156768
Tcmid
3053732803
Tcmsp
MOL003083
Sym Map
SMIT05217SMIT20622
Pub Chem
18554
Tcmbank
TCMBANKIN014970TCMBANKIN060737
Etcm Ingredient
2-ethylfuran
Itcmdb Generated
ITX-INGREDIENT-72BFBC9AB895ITX-INGREDIENT-7E1C2AB94967ITX-INGREDIENT-9CA3C0C27995
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23592
Jx
2.65907
Jy
2.79637
Bic
0.68841
Cic
0.57142
Phi
1.15736
Sic
0.79645
Log D
1.746
Sc 0
7
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
1.746
Chi 0
5.11288
Chi 1
3.43185
Chi 2
2.55873
In Ch I
InChI=1S/C6H8O/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
Mol Wt
96.12899999999998
Pmi X
8.90822
Cas Id
3208-16-0
Energy
21.98
Sc 3 C
1
Sc 3 P
9
Smiles
o1c([H])c([H])c([H])c1C([H])([H])C([H])([H])[H]
Zagreb
30
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.05209
Chi V 0
4.3474
Chi V 1
2.45582
Chi V 2
1.43291
C Count
6
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.18518
Mol Log P
1.842
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
28.039
Chi 3 Ch
0
Dipole X
-0.24185
Dipole Y
0.29292
Dipole Z
-0.00013
Iac Mean
1.2729
In Ch Ikey
HLPIHRDZBHXTFJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.07355.07316048
Suppress
0
Tcm Name
茵陈
Admet Bbb
0.187
Chi V 3 C
0.08333
Chi V 3 P
0.92856
Es Sum D O
0
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
19.0936
Jurs Rasa
0.89895
Jurs Rncg
0.70064
Jurs Rncs
16.9662
Jurs Rpcg
0.56156
Jurs Rpcs
3.93336
Jurs Rpsa
0.10104
Jurs Sasa
239.656
Jurs Tasa
215.441
Jurs Tpsa
24.215
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
30.597
Shadow Xz
21.7414
Shadow Yz
13.4575
Shadow Nu
2.35087
Tcm Name2
Artemisia capillaries
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/2-ethyl-furan.mol2
Chi V 3 Ch
0
Dipole Mag
0.37985
Es Sum Aa N
0
Es Sum Aa O
4.982
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
4.43923
Kappa 2 Am
1.82498
Kappa 3 Am
0.82855
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.567
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.055
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
2.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-140.631
Jurs Dpsa 3
16.4651
Jurs Fnsa 1
0.7934
Jurs Fnsa 2
-0.36516
Jurs Fnsa 3
-0.05893
Jurs Fpsa 1
0.20659
Jurs Fpsa 2
0.02145
Jurs Fpsa 3
0.00977
Jurs Pnsa 1
190.144
Jurs Pnsa 2
-87.5116
Jurs Pnsa 3
-14.1214
Jurs Ppsa 1
49.5129
Jurs Ppsa 3
2.34368
Jurs Wnsa 1
45.5691
Jurs Wnsa 2
-20.9727
Jurs Wnsa 3
-3.38429
Jurs Wpsa 1
11.8661
Jurs Wpsa 3
0.56167
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
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
0.993
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
1.746
Admet Ext Ppb
-2.11852
Drug Likeness
0.52
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
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
1
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
5
Organic Count
7
Rad Of Gyration
1.26798
Shadow Xyfrac
0.72037
Shadow Xzfrac
0.8
Shadow Yzfrac
0.74485
Strain Energy
5.74
Es Count Ss Ch2
1
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
96.0575
Molecular Sasa
270.285
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.99307
Shadow Ylength
5.31384
Shadow Zlength
3.40003
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
CCC1=CC=CO1
Molecular Savol
236.58
Molecule Weight
96.14
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.28146
Admet Solubility
-1.99
Canonical Smiles
CCC1=CC=CO1
Herb Alias Names
2-Ethylfuran3208-16-0Furan, 2-ethyl-alpha-Ethylfuran2-Ethyloxole2-ETHYL FURAN2-Ethyl furaneFEMA No. 3673CCRIS 4387Furan, .alpha.-ethyl-
Minimized Energy
16.24
Molecular Weight
96.060
Molecular Volume
82.31
Molecular Weight
96.1271
Num Macro Chains
0
Molecular Formula
C6H8O
Molecular Formula
C6H8O
Molecular Formula
C6H8O
Num Rotatable Bonds
1
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.544
Admet Ext Hepatotoxic
-1.0602
Admet Unknown Alog P98
0
Molecular Surface Area
117.05
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
13.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
9.31952
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7428
Admet Ext Ppb Applicability#Mdpvalue
0.988123
Molecular Fractional Polar Surface Area
0.112
Admet Ext Hepatotoxic Applicability#Md
9.80087
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005092
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.135414
Quantitative Estimate Of Drug Likeness（Qed）
0.520