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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33103
- Core Entity Id
- 39989
- Source Entity Count
- 1
- Preferred Name
- Senkyunolide-n
- Name En
- Pubchem Id
- 15138552
- Smiles Canonical
- CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1
- Molecular Formula
- C12H18O4
- Molecular Weight
- 226.2720
- Inchikey
- AXRIHSJZHOTGAE-ATZCPNFKSA-N
- Inchi
- InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3/t8-,9-,11+/m0/s1
- Isomeric Smiles
- CCCC[C@H]1C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1
- Cas Id
- 140694-58-2
- Ob Score
- 37.2718
- Mol Logp
- 0.9142
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7020
- Polar Surface Area
- 66.7600
- Molecular Volume
- 193.4500
- Alogp
- 1.5660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Senkyunolide N
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Senkyunolide-N
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senkyunolide-N
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Senkyunolide-n
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Senkyunolide-n
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(Wallich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6S,7S)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,7S)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
140694-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
140694-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735870
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735870
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0146824
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0146824
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57797
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57797
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8558
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8558
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21325115
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21325115
Role
alias
Source
HERB_v2
Preferred
No
Name
Senkyunolide N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Senkyunolide N
Role
alias
Source
HERB_v2
Preferred
No
Name
Senkyunolide J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Senkyunolide j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R,6S,7S)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
94530-86-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0146826
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-57796
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8558A
Role
alias
Source
HERB_v2
Preferred
No
Name
senkyunolide j
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Senkyunolide N川芎CHUAN XIONG(Wallich Ligusticum)(3S,6S,7S)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one140694-58-2AKOS040735870CS-0146824DA-57797HY-N8558SCHEMBL21325115Senkyunolide J(3R,6S,7S)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one94530-86-6CS-0146826DA-57796HY-N8558A
Cross References
Trusted external identifiers retained for this final record.
Cas
140694-58-294530-86-6
Herb
HBIN043741HBIN043735
Npass
NPC85013
Tcmid
19724
Tcmsp
MOL002101MOL002147MOL011770
Sym Map
SMIT04405SMIT04448SMIT12623SMIT17671
Pub Chem
1513855210198224724121290
Tcmbank
TCMBANKIN014476TCMBANKIN046880
Etcm Ingredient
Senkyunolide-NSenkyunolide J
Itcmdb Generated
ITX-INGREDIENT-CD9802A3B67EITX-INGREDIENT-F42675835E36ITX-INGREDIENT-8832472F50A9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75
Jx
2.09875
Jy
2.19847
Bic
0.88278
Cic
0.25
Phi
3.42178
Sic
0.9375
Log D
1.566
Sc 0
16
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
1.566
Chi 0
11.7067
Chi 1
7.64706
Chi 2
6.77025
In Ch I
InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3/t8-,9-,11+/m0/s1
Mol Wt
226.2719999999999
Pmi X
72.3021
Cas Id
140694-58-2
Energy
21.84
Sc 3 C
6
Sc 3 P
33
Zagreb
82
37 Flag
37
Chi 3 C
1.07771
Chi 3 P
5.81998
Chi V 0
9.4785
Chi V 1
5.94818
Chi V 2
4.52595
C Count
12
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.33976
Mol Log P
0.9141999999999999
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.307
Chi 3 Ch
0
Dipole X
-0.97345
Dipole Y
-1.0823
Dipole Z
1.66906
Iac Mean
1.37928
In Ch Ikey
AXRIHSJZHOTGAE-ATZCPNFKSA-N
Is Chiral
0
Ob Score
37.271768537.272
Suppress
0
Tcm Name
川芎
Admet Bbb
-0.744
Chi V 3 C
0.47917
Chi V 3 P
3.39335
Es Sum D O
11.586
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
46.8955
Jurs Rasa
0.62812
Jurs Rncg
0.24222
Jurs Rncs
11.0042
Jurs Rpcg
0.46033
Jurs Rpcs
3.7802
Jurs Rpsa
0.37187
Jurs Sasa
401.825
Jurs Tasa
252.395
Jurs Tpsa
149.431
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.712
Shadow Xz
44.3342
Shadow Yz
26.9669
Shadow Nu
2.85342
Tcm Name2
CHUAN XIONG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/19743.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
2.21465
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
19.265
Es Sum Ss O
5.245
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.766
Kappa 2 Am
4.6531
Kappa 3 Am
2.08192
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
0.79
Es Sum S Ch3
2.088
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.63
Jurs Dpsa 3
63.3696
Jurs Fnsa 1
0.88279
Jurs Fnsa 2
-1.42148
Jurs Fnsa 3
-0.14305
Jurs Fpsa 1
0.1172
Jurs Fpsa 2
0.07433
Jurs Fpsa 3
0.01465
Jurs Pnsa 1
354.728
Jurs Pnsa 2
-571.186
Jurs Pnsa 3
-57.4791
Jurs Ppsa 1
47.0976
Jurs Ppsa 3
5.89049
Jurs Wnsa 1
142.539
Jurs Wnsa 2
-229.517
Jurs Wnsa 3
-23.0966
Jurs Wpsa 1
18.925
Jurs Wpsa 3
2.36694
Num Pi Bonds
0
Tcm Name En
(Wallich Ligusticum)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.061
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.039
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.566
Admet Ext Ppb
-0.780862
Drug Likeness
0.702
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
3
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.34935
Shadow Xyfrac
0.57065
Shadow Xzfrac
0.68566
Shadow Yzfrac
0.7002
Strain Energy
6.85
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
226.121
Molecular Sasa
404.121
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5831
Shadow Ylength
8.0905
Shadow Zlength
4.76026
Admet Bbb Level
3
Isomeric Smiles
CCCC[C@H]1C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1
Molecular Savol
348.878
Molecule Weight
226.3
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.52363
Admet Solubility
-1.787
Canonical Smiles
CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1
Herb Alias Names
Senkyunolide N140694-58-2SCHEMBL21325115HY-N8558AKOS040735870DA-57797CS-0146824(3S,6S,7S)-3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
Minimized Energy
14.99
Molecular Weight
226.120
Molecular Volume
193.45
Molecular Weight
226.269
Num Macro Chains
0
Molecular Formula
C12H18O4
Molecular Formula
C12H18O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12623.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.683
Admet Ext Hepatotoxic
-6.25996
Admet Unknown Alog P98
0
Molecular Surface Area
230.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.298
Admet Ext Ppb Applicability#Md
12.8567
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.03699
Admet Ext Ppb Applicability#Mdpvalue
0.009045
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
11.4584
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.759952
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001305
Quantitative Estimate Of Drug Likeness（Qed）
0.733