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Herb: 12Ingredient: 1Target: 6Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29389
- Core Entity Id
- 35851
- Source Entity Count
- 1
- Preferred Name
- Pentylfuran
- Name En
- Pubchem Id
- 19602
- Smiles Canonical
- CCCCCC1=CC=CO1
- Molecular Formula
- C9H14O
- Molecular Weight
- 138.2100
- Inchikey
- YVBAUDVGOFCUSG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
- Isomeric Smiles
- CCCCCC1=CC=CO1
- Cas Id
- 64079-01-2
- Ob Score
- 54.5880
- Mol Logp
- 3.0123
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5830
- Polar Surface Area
- 13.1400
- Molecular Volume
- 125.8800
- Alogp
- 3.1140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pentylfuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pentylfuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pentylfuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Amylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PENTYLFURAN
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-PENTYLFURAN
Role
alias
Source
HERB_v2
Preferred
No
Name
2-n-Pentylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-n-Pentylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
3777-69-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3777-69-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6I0QAJ1JZQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
6I0QAJ1JZQ
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID9047679
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID9047679
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3317
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3317
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2-pentyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furan, 2-pentyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, pentyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, pentyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amyl Furan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Amyl furan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-amylfuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈; 柴胡; 陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries; Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb; Radix Bupleuri; Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27); 1.解表药(28-28); 5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal; exterior-releasing medicinal; qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5); 2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal; wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Amylfuran2-PENTYLFURAN2-n-Pentylfuran3777-69-36I0QAJ1JZQDTXSID9047679FEMA No. 3317Furan, 2-pentyl-Furan, pentyl-2-Amyl Furan茵陈; 柴胡; 陈皮Artemisia capillaries; Bupleurum chinenseVirgate wormwood herb; Radix Bupleuri; Pericarpium Citri Reticulatae4.利水渗湿药(27-27); 1.解表药(28-28); 5.理气药(22-22)dampness-resolving medicinal; exterior-releasing medicinal; qi-regulating medicinal3.利水退黄药(5-5); 2.发散风热药(12-12)water-draining and anti-icteric medicinal; wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
64079-01-2
Herb
HBIN039185HBIN005323HBIN006152HBIN006304HBIN026849
Npass
NPC42471
Tcmid
168802425624438328183281935337365383890640549
Tcmsp
MOL000668
Sym Map
SMIT03214SMIT17140SMIT18564SMIT18613SMIT20605
Tcm Id
8527
Pub Chem
19602
Tcmbank
TCMBANKIN060891TCMBANKIN057490
Etcm Ingredient
2-amylfuran
Itcmdb Generated
ITX-INGREDIENT-9339A13B4BE3ITX-INGREDIENT-951123AF3849ITX-INGREDIENT-8C461392187F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.0979
Jy
2.171
Bic
0.74699
Cic
0.59999
Phi
3.06774
Sic
0.81938
Log D
3.114
Sc 0
10
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
3.114
Chi 0
7.2342
Chi 1
4.93185
Chi 2
3.64626
In Ch I
InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
Mol Wt
138.21
Pmi X
10.4806
Cas Id
64079-01-2
Energy
21.54
Sc 3 C
1
Sc 3 P
12
Smiles
CCCCCC1=CC=CO1
Zagreb
42
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.69067
Chi V 0
6.46872
Chi V 1
3.95582
Chi V 2
2.53647
C Count
9
Kappa 1
8.1
Kappa 2
4.76033
Kappa 3
3.11111
Mol Log P
3.012300000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
41.842
Chi 3 Ch
0
Dipole X
-0.06274
Dipole Y
1.6188
Dipole Z
-0.00024
Iac Mean
1.17528
In Ch Ikey
YVBAUDVGOFCUSG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.58854.5883541
Suppress
0
Tcm Name
茵陈; 柴胡; 陈皮
Admet Bbb
0.61
Chi V 3 C
0.08333
Chi V 3 P
1.60683
Es Sum D O
0
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
1
Hbd Count
0
Iac Total
28.2068
Jurs Rasa
0.9239
Jurs Rncg
0.52008
Jurs Rncs
12.7052
Jurs Rpcg
0.56272
Jurs Rpcs
4.07735
Jurs Rpsa
0.07609
Jurs Sasa
321.024
Jurs Tasa
296.594
Jurs Tpsa
24.4293
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
45.0646
Shadow Xz
33.4528
Shadow Yz
13.9614
Shadow Nu
3.50345
Tcm Name2
Artemisia capillaries; Bupleurum chinense
V Adj Equ
72.1928
V Adj Mag
86.4386
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-pentyl-furan.mol2
Chi V 3 Ch
0
Dipole Mag
1.62001
Es Sum Aa N
0
Es Sum Aa O
5.18
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
7.38775
Kappa 2 Am
4.15247
Kappa 3 Am
2.61579
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
5.72
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.119
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
2.21
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-221.998
Jurs Dpsa 3
21.4633
Jurs Fnsa 1
0.84576
Jurs Fnsa 2
-0.52438
Jurs Fnsa 3
-0.05955
Jurs Fpsa 1
0.15423
Jurs Fpsa 2
0.01605
Jurs Fpsa 3
0.00731
Jurs Pnsa 1
271.511
Jurs Pnsa 2
-168.338
Jurs Pnsa 3
-19.1146
Jurs Ppsa 1
49.5129
Jurs Ppsa 3
2.34876
Jurs Wnsa 1
87.1613
Jurs Wnsa 2
-54.0405
Jurs Wnsa 3
-6.13623
Jurs Wpsa 1
15.8948
Jurs Wpsa 3
0.754
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb; Radix Bupleuri; Pericarpium Citri Reticulatae
Level1 Name
4.利水渗湿药(27-27); 1.解表药(28-28); 5.理气药(22-22)
Level2 Name
3.利水退黄药(5-5); 2.发散风热药(12-12)
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
4.936
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
3.114
Admet Ext Ppb
0.327472
Drug Likeness
0.583
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
14
Num Ring Bonds
5
Organic Count
10
Rad Of Gyration
2.23978
Shadow Xyfrac
0.69464
Shadow Xzfrac
0.82592
Shadow Yzfrac
0.75396
Strain Energy
5.72
Es Count Ss Ch2
4
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
138.104
Molecular Sasa
344.624
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9123
Shadow Ylength
5.44602
Shadow Zlength
3.40014
Level1 Name En
dampness-resolving medicinal; exterior-releasing medicinal; qi-regulating medicinal
Level2 Name En
water-draining and anti-icteric medicinal; wind-heat dispersing
Admet Bbb Level
1
Isomeric Smiles
CCCCCC1=CC=CO1
Molecular Savol
298.116
Molecule Weight
138.23
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.55415
Admet Solubility
-3.121
Canonical Smiles
CCCCCC1=CC=CO1
Herb Alias Names
2-PENTYLFURAN3777-69-32-Amylfuran2-n-PentylfuranFuran, 2-pentyl-Furan, pentyl-FEMA No. 33176I0QAJ1JZQDTXSID9047679
Minimized Energy
15.82
Molecular Weight
138.100
Molecular Volume
125.88
Molecular Weight
138.21 g/mol
Num Macro Chains
0
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Num Rotatable Bonds
4
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.119
Admet Ext Hepatotoxic
-1.50118
Admet Unknown Alog P98
0
Molecular Surface Area
169.3
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
0.096
Admet Ext Ppb Applicability#Md
10.7292
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5045
Admet Ext Ppb Applicability#Mdpvalue
0.626895
Molecular Fractional Polar Surface Area
0.077
Admet Ext Hepatotoxic Applicability#Md
9.74495
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000963
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.150706
Quantitative Estimate Of Drug Likeness（Qed）
0.583