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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33096
- Core Entity Id
- 39979
- Source Entity Count
- 1
- Preferred Name
- Senkyunolide
- Name En
- Pubchem Id
- 3085257
- Smiles Canonical
- CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1
- Molecular Formula
- C12H12O3
- Molecular Weight
- 192.2580
- Inchikey
- NRENRLOUWSVYIA-WCIBSUBMSA-N
- Inchi
- InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3/b11-4-
- Isomeric Smiles
- CCC/C=C\1/C2=C(C=CC(=C2)O)C(=O)O1
- Cas Id
- 63038-10-8
- Ob Score
- 37.2718
- Mol Logp
- 2.7036
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6430
- Polar Surface Area
- 26.3000
- Molecular Volume
- 169.4400
- Alogp
- 3.1900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Senkyunolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Senkyunolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senkyunolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Senkyunolide C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senkyunolide C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Senkyunolide-C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Senkyunolide-c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senkyunolide-c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
senkyunolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Wallich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Sedanenolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Sedanenolide
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Sedanenolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-5-Hydroxy-3-butylidene-phthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-5-Hydroxy-3-butylidene-phthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
63038-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
63038-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
74QZK813SO
Role
alias
Source
itcmdb_public
Preferred
No
Name
74QZK813SO
Role
alias
Source
HERB_v2
Preferred
No
Name
91652-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
91652-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032949102
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032949102
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228936
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228936
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67541
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67541
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1285
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1285
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2639883
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2639883
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sedanenolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Senkyunolide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Senkyunolide A
Role
alias
Source
HERB_v2
Preferred
No
Name
Senkyunolide C
Role
alias
Source
HERB_v2
Preferred
No
Name
Senkyunolide C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-74QZK813SO
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-74QZK813SO
Role
alias
Source
HERB_v2
Preferred
No
Name
senkyunolide A;Benzyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎;茶芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG;Chaxiong Ligusticum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Senkyunolide CSenkyunolide-C(Wallich Ligusticum)(-)-Sedanenolide(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one(3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one(S)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one(S)-Sedanenolide(Z)-5-Hydroxy-3-butylidene-phthalide63038-10-874QZK813SO91652-78-7AKOS032949102CHEBI:228936DA-67541HY-N1285SCHEMBL2639883SedanenolideSenkyunolide AUNII-74QZK813SOsenkyunolide A;Benzyl benzoate川芎;茶芎CHUAN XIONG;Chaxiong Ligusticum8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
63038-10-8
Hit
C0732
Herb
HBIN043723HBIN043724HBIN043726HBIN043727HBIN043740HBIN048791
Npass
NPC267339NPC90226
Tcmid
1971819728232113116032970
Tcmsp
MOL002143MOL002208MOL008252
Sym Map
SMIT04444SMIT04500SMIT09566SMIT17665SMIT17675
Tcm Id
1028160321707620672
Pub Chem
3085257642374
Tcmbank
TCMBANKIN029447TCMBANKIN060783TCMBANKIN060828TCMBANKIN060831TCMBANKIN057761
Etcm Ingredient
Senkyunolide C
Itcmdb Generated
ITX-INGREDIENT-04F97725256EITX-INGREDIENT-7E0677BDEBE5ITX-INGREDIENT-33C41F0ED427
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66449
Jx
2.05823
Jy
2.1288
Bic
0.87879
Cic
0.14285
Phi
2.82331
Sic
0.96247
Log D
3.19
Sc 0
14
Sc 1
15
Sc 2
20
Type
Other ingredients
Alog P
3.19
Chi 0
9.96625
Chi 1
6.82569
Chi 2
5.72746
In Ch I
InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3/b11-4-InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1
Mol Wt
192.2579999999999204.225
Pmi X
59.557
Cas Id
63038-10-8
Energy
22.44
Sc 3 C
4
Sc 3 P
27
Smiles
CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1CCCCC1C2=C(C=CCC2)C(=O)O1
Zagreb
70
37 Flag
37
Chi 3 C
0.67453
Chi 3 P
4.81426
Chi V 0
8.58408
Chi V 1
5.43179
Chi V 2
3.91613
C Count
12
Kappa 1
10.5155
Kappa 2
4.67999
Kappa 3
2.17283
Mol Log P
2.7036000000000012.748600000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
56.547
Chi 3 Ch
0
Dipole X
-0.16031
Dipole Y
1.99326
Dipole Z
0.56818
Iac Mean
1.2729
In Ch Ikey
NRENRLOUWSVYIA-WCIBSUBMSA-NZPIKVDODKLJKIN-NSHDSACASA-N
Is Chiral
0
Ob Score
37.27176946.8047575646.80475846.80568.277875668.2778756;26.5613411668.277876; 26.561341
Suppress
0
Tcm Name
川芎
Admet Bbb
0.417
Chi V 3 C
0.29923
Chi V 3 P
2.88854
Es Sum D O
11.45
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
38.1872
Jurs Rasa
0.79752
Jurs Rncg
0.31095
Jurs Rncs
5.53071
Jurs Rpcg
0.67977
Jurs Rpcs
6.40311
Jurs Rpsa
0.20247
Jurs Sasa
372.499
Jurs Tasa
297.077
Jurs Tpsa
75.4215
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
56.4082
Shadow Xz
40.0637
Shadow Yz
26.8783
Shadow Nu
2.66112
Tcm Name2
CHUAN XIONG
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2007_3d_all/19733.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
2.07885
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
0
Es Sum Ss O
5.346
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.65688
Kappa 2 Am
4.09308
Kappa 3 Am
1.83048
Num Hdonors
01
Num Chains
2
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
3.981
Es Sum Dss C
1.958
Es Sum S Ch3
2.159
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-321.295
Jurs Dpsa 3
36.3582
Jurs Fnsa 1
0.93127
Jurs Fnsa 2
-0.91117
Jurs Fnsa 3
-0.08678
Jurs Fpsa 1
0.06872
Jurs Fpsa 2
0.02965
Jurs Fpsa 3
0.01083
Jurs Pnsa 1
346.897
Jurs Pnsa 2
-339.408
Jurs Pnsa 3
-32.3236
Jurs Ppsa 1
25.6018
Jurs Ppsa 3
4.03461
Jurs Wnsa 1
129.219
Jurs Wnsa 2
-126.429
Jurs Wnsa 3
-12.0405
Jurs Wpsa 1
9.53663
Jurs Wpsa 3
1.50289
Num Pi Bonds
0
Tcm Name En
(Wallich Ligusticum)
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.351
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.085
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.19
Admet Ext Ppb
-0.503171
Drug Likeness
0.6430.753
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
2
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
23
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.33757
Shadow Xyfrac
0.55861
Shadow Xzfrac
0.69489
Shadow Yzfrac
0.70833
Strain Energy
5.16
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
192.115
Molecular Sasa
387.207
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3865
Shadow Ylength
8.1523
Shadow Zlength
4.65461
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CCC/C=C\1/C2=C(C=CC(=C2)O)C(=O)O1CCCC[C@H]1C2=C(C=CCC2)C(=O)O1
Molecular Savol
336.055
Molecule Weight
192.28204.24
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.75353
Admet Solubility
-3.832
Canonical Smiles
CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1CCCCC1C2=C(C=CCC2)C(=O)O1
Herb Alias Names
Senkyunolide A63038-10-8Sedanenolide(S)-Sedanenolide(-)-Sedanenolide(S)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-oneUNII-74QZK813SO74QZK813SO(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Minimized Energy
17.28
Molecular Weight
204.080
Molecular Volume
169.44
Molecular Weight
192.25 g/mol204.22 g/mol226.27 g/mol
Num Macro Chains
0
Molecular Formula
C12H12O3
Molecular Formula
C12H12O3C12H16O2C12H18O4
Molecular Formula
C12H12O3C12H16O2
Num Rotatable Bonds
23
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.702
Admet Ext Hepatotoxic
-8.37307
Admet Unknown Alog P98
0
Molecular Surface Area
203.98
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
12.1324
Fda Maximum Daily Dose (Fdamdd)
0.887
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.77919
Admet Ext Ppb Applicability#Mdpvalue
0.069767
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
10.9007
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.159332
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008459
Quantitative Estimate Of Drug Likeness（Qed）
0.789