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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11583
- Core Entity Id
- 16042
- Source Entity Count
- 1
- Preferred Name
- Asarumin b
- Name En
- Pubchem Id
- 130891
- Smiles Canonical
- CC(C)C(C(=O)OC)OC(=O)C1=CC=CC=C1
- Molecular Formula
- C13H16O4
- Molecular Weight
- 236.2670
- Inchikey
- AJCKKMJVWKRHNA-LLVKDONJSA-N
- Inchi
- InChI=1S/C13H16O4/c1-9(2)11(13(15)16-3)17-12(14)10-7-5-4-6-8-10/h4-9,11H,1-3H3/t11-/m1/s1
- Isomeric Smiles
- CC(C)[C@H](C(=O)OC)OC(=O)C1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 2.0410
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 52.6000
- Molecular Volume
- 198.2500
- Alogp
- 2.7190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asarumin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asarumin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asarumin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asarumin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R)-1-methoxy-3-methyl-1-oxobutan-2-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
126518-76-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
126518-76-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-(benzoyloxy)-3-methyl-, methyl ester, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-(benzoyloxy)-3-methyl-, methyl ester, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229059
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229059
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID0077695
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID0077695
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80155204
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80155204
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-benzoyloxyisopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-benzoyloxyisopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl-2-r-benzoyloxyisopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl-2-r-benzoyloxyisopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3-methylbutanoic acid,9ci; (r)-form,o-benzoyl,me ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
杜衡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU HENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forbes Wildginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R)-1-methoxy-3-methyl-1-oxobutan-2-yl) benzoate126518-76-1Butanoic acid, 2-(benzoyloxy)-3-methyl-, methyl ester, (R)-CHEBI:229059DTXCID0077695DTXSID80155204Methyl 2-benzoyloxyisopentanoate[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] benzoatemethyl-2-r-benzoyloxyisopentanoate2-hydroxy-3-methylbutanoic acid,9ci; (r)-form,o-benzoyl,me ester杜衡DU HENGForbes Wildginger
Cross References
Trusted external identifiers retained for this final record.
Cas
126518-76-1
Herb
HBIN017032HBIN005748
Tcmid
1837
Tcm Id
11834165278617
Pub Chem
130891
Tcmbank
TCMBANKIN033184TCMBANKIN035156TCMBANKIN052020
Etcm Ingredient
Asarumin B
Itcmdb Generated
ITX-INGREDIENT-619B64BD563FITX-INGREDIENT-D8DE8476D4D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45482
Jx
2.62453
Jy
2.78964
Bic
0.77472
Cic
0.63264
Phi
4.9981
Sic
0.84522
Log D
2.719
Sc 0
17
Sc 1
17
Sc 2
22
Alog P
2.719
Chi 0
12.8365
Chi 1
8.05774
Chi 2
6.90447
In Ch I
InChI=1S/C13H16O4/c1-9(2)11(13(15)16-3)17-12(14)10-7-5-4-6-8-10/h4-9,11H,1-3H3/t11-/m1/s1
Mol Wt
236.267
Pmi X
78.7045
Energy
16.85
Sc 3 C
5
Sc 3 P
26
Smiles
CC(C)C(C(=O)OC)OC(=O)C1=CC=CC=C1
Zagreb
78
Chi 3 C
1.10748
Chi 3 P
5.32967
Chi V 0
10.1744
Chi V 1
5.39783
Chi V 2
3.95911
Kappa 1
15.0588
Kappa 2
7.43801
Kappa 3
4.63905
Mol Log P
2.041
Sc 3 Ch
0
Alog P Mr
61.928
Chi 3 Ch
0
Dipole X
2.17875
Dipole Y
-0.09104
Dipole Z
-0.44423
Iac Mean
1.40482
In Ch Ikey
AJCKKMJVWKRHNA-LLVKDONJSA-N
Is Chiral
0
Tcm Name
杜衡
Admet Bbb
-0.144
Chi V 3 C
0.57448
Chi V 3 P
2.28248
Es Sum D O
23.17
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
4
Hbd Count
0
Iac Total
46.3593
Jurs Rasa
0.82081
Jurs Rncg
0.20445
Jurs Rncs
2.49733
Jurs Rpcg
0.35276
Jurs Rpcs
1.53363
Jurs Rpsa
0.17918
Jurs Sasa
423.426
Jurs Tasa
347.556
Jurs Tpsa
75.8702
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
66.3473
Shadow Xz
44.6512
Shadow Yz
31.3556
Shadow Nu
2.34185
Tcm Name2
DU HENG
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/657.mol2
Reference
926, 1191
Chi V 3 Ch
0
Dipole Mag
2.22543
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
9.731
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5446
Kappa 2 Am
6.27318
Kappa 3 Am
3.76335
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.544
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.418
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.057
Es Sum S Ch3
4.854
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-256.773
Jurs Dpsa 3
40.3875
Jurs Fnsa 1
0.8032
Jurs Fnsa 2
-1.24636
Jurs Fnsa 3
-0.08136
Jurs Fpsa 1
0.19679
Jurs Fpsa 2
0.1637
Jurs Fpsa 3
0.01402
Jurs Pnsa 1
340.1
Jurs Pnsa 2
-527.741
Jurs Pnsa 3
-34.4481
Jurs Ppsa 1
83.3265
Jurs Ppsa 3
5.93934
Jurs Wnsa 1
144.007
Jurs Wnsa 2
-223.459
Jurs Wnsa 3
-14.5863
Jurs Wpsa 1
35.2826
Jurs Wpsa 3
2.51487
Num Pi Bonds
0
Tcm Name En
Forbes Wildginger
Admet Psa 2 D
52.461
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.998
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.719
Admet Ext Ppb
2.59803
Drug Likeness
0.751
Es Count Aa Ch
5
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
2
Es Count S Ch3
3
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
16
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
2.94091
Shadow Xyfrac
0.61857
Shadow Xzfrac
0.71437
Shadow Yzfrac
0.68461
Strain Energy
17.78
Es Count Ss Ch2
0
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
236.105
Molecular Sasa
431.009
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0985
Shadow Ylength
8.86533
Shadow Zlength
5.16622
Admet Bbb Level
2
Isomeric Smiles
CC(C)[C@H](C(=O)OC)OC(=O)C1=CC=CC=C1
Molecular Savol
377.232
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.55104
Admet Solubility
-3.198
Canonical Smiles
CC(C)C(C(=O)OC)OC(=O)C1=CC=CC=C1
Herb Alias Names
Methyl 2-benzoyloxyisopentanoate126518-76-1[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] benzoateDTXSID80155204Butanoic acid, 2-(benzoyloxy)-3-methyl-, methyl ester, (R)-((2R)-1-methoxy-3-methyl-1-oxobutan-2-yl) benzoateDTXCID0077695CHEBI:229059methyl-2-r-benzoyloxyisopentanoate
Minimized Energy
-0.93
Molecular Weight
236.100
Molecular Volume
198.25
Molecular Weight
236.26 g/mol
Num Macro Chains
0
Molecular Formula
C13H16O4
Molecular Formula
C13H16O4
Molecular Formula
C13H16O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
82.3911
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.197
Admet Ext Hepatotoxic
-8.1548
Admet Unknown Alog P98
0
Molecular Surface Area
262.74
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
4
Molecular Polar Surface Area
52.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
13.4148
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7854
Admet Ext Ppb Applicability#Mdpvalue
0.001231
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
11.5533
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000922
Quantitative Estimate Of Drug Likeness（Qed）
0.751