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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35224
- Core Entity Id
- 42338
- Source Entity Count
- 1
- Preferred Name
- Threo-5-n-pentyl-4-hydroxy tetrahydrofuran-2-one
- Name En
- Pubchem Id
- 11275287
- Smiles Canonical
- CCCCC[C@@H]1OC(=O)C[C@@H]1O
- Molecular Formula
- C9H16O3
- Molecular Weight
- 172.2240
- Inchikey
- NVARDNCEKDHHJR-HTQZYQBOSA-N
- Inchi
- InChI=1S/C9H16O3/c1-2-3-4-5-8-7(10)6-9(11)12-8/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1
- Isomeric Smiles
- CCCCC[C@@H]1[C@@H](CC(=O)O1)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2431
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5120
- Polar Surface Area
- 46.5300
- Molecular Volume
- 152.2900
- Alogp
- 1.7140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Threo-5-N-Pentyl-4-Hydroxy Tetrahydrofuran-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Threo-5-n-pentyl-4-hydroxy tetrahydrofuran-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Threo-5-n-pentyl-4-hydroxy tetrahydrofuran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Threo-5-n-pentyl-4-hydroxy tetrahydrofuran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Threo-5-n-pentyl-4-hydroxy tetrahydrofuran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
洋红羶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG HONG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thellung Pimpinella
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
洋红羶YANG HONG SHANThellung Pimpinella
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046349HBIN025692HBIN025708
Npass
NPC201723
Tcmid
168821688325769
Sym Map
SMIT17141
Pub Chem
11275287
Tcmbank
TCMBANKIN057421TCMBANKIN060893
Etcm Ingredient
Threo-5-n-pentyl-4-hydroxy tetrahydrofuran-2-one
Itcmdb Generated
ITX-INGREDIENT-ACADB18AF57CITX-INGREDIENT-D9E32AC3EC2B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.09869
Jy
2.21821
Bic
0.87871
Cic
0.33333
Phi
3.68934
Sic
0.90701
Log D
1.714
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.714
Chi 0
8.97469
Chi 1
5.73638
Chi 2
4.80972
In Ch I
InChI=1S/C9H16O3/c1-2-3-4-5-8-7(10)6-9(11)12-8/h7-8,10H,2-6H2,1H3/t7-,8-/m1/s1
Mol Wt
172.224
Pmi X
30.1355
Energy
16.77
Sc 3 C
3
Sc 3 P
17
Smiles
[C@]1([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC(=O)C([H])([H])[C@]1([H])O[H]
Zagreb
54
Chi 3 C
0.69104
Chi 3 P
3.46247
Chi V 0
7.45394
Chi V 1
4.61263
Chi V 2
3.29556
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.11418
Mol Log P
1.2431
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
44.261
Chi 3 Ch
0
Dipole X
-4.10904
Dipole Y
-1.34388
Dipole Z
-2.32062
Iac Mean
1.33291
In Ch Ikey
NVARDNCEKDHHJR-HTQZYQBOSA-N
Is Chiral
0
Suppress
0
Tcm Name
洋红羶
Admet Bbb
-0.369
Chi V 3 C
0.26055
Chi V 3 P
2.17998
Es Sum D O
10.714
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
2
Hbd Count
1
Iac Total
37.3217
Jurs Rasa
0.67589
Jurs Rncg
0.32074
Jurs Rncs
12.372
Jurs Rpcg
0.51744
Jurs Rpcs
3.37438
Jurs Rpsa
0.3241
Jurs Sasa
352.697
Jurs Tasa
238.386
Jurs Tpsa
114.31
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
47.7953
Shadow Xz
41.0157
Shadow Yz
21.4094
Shadow Nu
2.43136
Tcm Name2
YANG HONG SHAN
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8410.mol2
Reference
817
Chi V 3 Ch
0
Dipole Mag
4.90667
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.312
Es Sum Ss O
4.931
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.67628
Kappa 2 Am
4.57533
Kappa 3 Am
2.87036
Num Hdonors
1
Num Chains
3
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
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
-0.261
Es Sum S Ch3
2.122
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-205.366
Jurs Dpsa 3
50.264
Jurs Fnsa 1
0.79113
Jurs Fnsa 2
-0.96152
Jurs Fnsa 3
-0.12339
Jurs Fpsa 1
0.20886
Jurs Fpsa 2
0.10651
Jurs Fpsa 3
0.01912
Jurs Pnsa 1
279.031
Jurs Pnsa 2
-339.123
Jurs Pnsa 3
-43.5184
Jurs Ppsa 1
73.6655
Jurs Ppsa 3
6.7456
Jurs Wnsa 1
98.4133
Jurs Wnsa 2
-119.608
Jurs Wnsa 3
-15.3488
Jurs Wpsa 1
25.9816
Jurs Wpsa 3
2.37915
Num Pi Bonds
0
Tcm Name En
Thellung Pimpinella
Admet Psa 2 D
47.046
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.306
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.794
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
1.714
Admet Ext Ppb
-2.01458
Drug Likeness
0.512
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
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
16
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.20511
Shadow Xyfrac
0.62551
Shadow Xzfrac
0.68852
Shadow Yzfrac
0.68125
Strain Energy
6.21
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
172.11
Molecular Sasa
360.195
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0348
Shadow Ylength
6.34905
Shadow Zlength
4.94982
Admet Bbb Level
2
Isomeric Smiles
CCCCC[C@@H]1[C@@H](CC(=O)O1)O
Molecular Savol
310.072
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.69941
Admet Solubility
-1.64
Canonical Smiles
CCCCCC1C(CC(=O)O1)O
Minimized Energy
10.56
Molecular Weight
172.110
Molecular Volume
152.29
Molecular Weight
172.222
Num Macro Chains
0
Molecular Formula
C9H16O3
Molecular Formula
C9H16O3
Molecular Formula
C9H16O3
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.653
Admet Ext Hepatotoxic
-10.0921
Admet Unknown Alog P98
0
Molecular Surface Area
189.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
10.3311
Fda Maximum Daily Dose (Fdamdd)
0.153
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.26447
Admet Ext Ppb Applicability#Mdpvalue
0.804216
Molecular Fractional Polar Surface Area
0.245
Admet Ext Hepatotoxic Applicability#Md
6.70455
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.678641
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998871
Quantitative Estimate Of Drug Likeness（Qed）
0.512