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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26529
- Core Entity Id
- 32677
- Source Entity Count
- 1
- Preferred Name
- Mnn
- Name En
- Pubchem Id
- 119033
- Smiles Canonical
- C1=CC=C(C=C1)C(C#N)O
- Molecular Formula
- C14H17NO6
- Molecular Weight
- 133.1500
- Inchikey
- NNICRUQPODTGRU-MRVPVSSYSA-N
- Inchi
- InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)[C@@H](C#N)O
- Cas Id
- 99-18-3
- Ob Score
- 12.6050
- Mol Logp
- -0.9322
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5650
- Polar Surface Area
- 123.1700
- Molecular Volume
- 234.9500
- Alogp
- -0.6560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mnn
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Prunasin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
MNN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mnn
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mnn
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mnn
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prunasin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prunasin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prunasin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prunasine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prunasine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prunasine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
prunasin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
prunasin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
prunasine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-mandelonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-mandelonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-Prunasin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-Prunasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-hydroxy-2-phenyl-ethanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-hydroxy-2-phenylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-hydroxy-2-phenylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-hydroxy-2-phenylacetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-hydroxy(phenyl)acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-(beta-D-Glucopyranosyloxy)phenylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(beta-D-Glucopyranosyloxy)phenylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Prunasin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Prunasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-mandelonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Hydroxy-2-phenylacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Hydroxy-2-phenylacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Benzaldehyde cyanohydrin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-Benzaldehyde cyanohydrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Benzaldehyde cyanohydrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-HYDROXY(PHENYL)ACETONITRILE
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-MANDELIC ACID NITRILE
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-MANDELIC ACID NITRILE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-MANDELIC ACID NITRILE
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Mandelonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Mandelonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
14W4BPM5FB
Role
alias
Source
itcmdb_public
Preferred
No
Name
14W4BPM5FB
Role
alias
Source
HERB_v2
Preferred
No
Name
28549-12-4
Role
alias
Source
HERB_v2
Preferred
No
Name
28549-12-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-18-3
Role
alias
Source
HERB_v2
Preferred
No
Name
99-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C02615
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36941
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1871737
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1871737
Role
alias
Source
TCMBank
Preferred
No
Name
D-Mandelonitrile-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Mandelonitrile-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Prunasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Prunasin
Role
alias
Source
HERB_v2
Preferred
No
Name
D-mandelonitrile-beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-738-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 202-738-0
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2269N16
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2269N16
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563196
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000563196
Role
alias
Source
TCMBank
Preferred
No
Name
Mandelonitrile, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prunasin
Role
alias
Source
HERB_v2
Preferred
No
Name
Prunasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000470856
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470856
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-14W4BPM5FB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-14W4BPM5FB
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-mandelonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
l-mandelonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-mandelonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
prulaurasin
Role
alias
Source
TCMBank
Preferred
No
Name
prunasin
Role
alias
Source
TCMBank
Preferred
No
Name
紫苏叶;欧洲蕨;杏仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN ZI SU YE;OU ZHOU JUE;Cystopteris sp;XING REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acute Common PeriIIa Leaf;Bracken;Apricot Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
PrunasinPrunasine(-)-mandelonitrile(2R)-Prunasin(2S)-2-hydroxy-2-phenyl-ethanenitrile(2S)-2-hydroxy-2-phenylacetonitrile(2S)-hydroxy(phenyl)acetonitrile(R)-(beta-D-Glucopyranosyloxy)phenylacetonitrile(R)-Prunasin(S)-(-)-mandelonitrile(S)-2-Hydroxy-2-phenylacetonitrile(S)-Benzaldehyde cyanohydrin(S)-HYDROXY(PHENYL)ACETONITRILE(S)-MANDELIC ACID NITRILE(S)-Mandelonitrile14W4BPM5FB28549-12-499-18-3C02615CHEBI:36941CHEMBL1871737D-Mandelonitrile-beta-D-glucosideD-PrunasinEINECS 202-738-0HMS2269N16InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10MLS000563196Mandelonitrile, (-)-SMR000470856UNII-14W4BPM5FBl-mandelonitrileprulaurasin紫苏叶;欧洲蕨;杏仁JIAN ZI SU YE;OU ZHOU JUE;Cystopteris sp;XING RENAcute Common PeriIIa Leaf;Bracken;Apricot Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
99-18-3
Herb
HBIN035606HBIN040963HBIN040964
Npass
NPC120217NPC205266NPC208363
Tcmid
1798631854
Tcmsp
MOL001365MOL001366MOL006221
Sym Map
SMIT00099SMIT03803
Tcm Id
134001340115172351223513
Pub Chem
119033120639439767
Tcmbank
TCMBANKIN008580TCMBANKIN035048TCMBANKIN041636TCMBANKIN057025
Etcm Ingredient
Prunasineprunasin
Itcmdb Generated
ITX-INGREDIENT-247A08A28B1BITX-INGREDIENT-D23C1949067FITX-INGREDIENT-618C3D688011
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.42733
Jx
2.01308
Jy
2.15066
Bic
0.7208
Cic
0.96498
Phi
5.24955
Sic
0.7803
Log D
-0.656
Sc 0
21
Sc 1
22
Sc 2
30
Type
Other ingredients
Alog P
-0.656
Chi 0
15.4054
Chi 1
10.0789
Chi 2
8.54358
In Ch I
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
Mol Wt
133.15295.291
Pmi X
139.136
Cas Id
99-18-3
Energy
71.58
Sc 3 C
7
Sc 3 P
40
Smiles
C1=CC=C(C=C1)C(C#N)OC1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
104
37 Flag
37
Chi 3 C
1.24401
Chi 3 P
7.72207
Chi V 0
11.1105
Chi V 1
6.48685
Chi V 2
4.75318
C Count
14
Kappa 1
17.3554
Kappa 2
8.02222
Kappa 3
4.05
Mol Log P
-0.932221.24358
N Count
1
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.096
Chi 3 Ch
0
Dipole X
0.53686
Dipole Y
-0.3817
Dipole Z
0.87396
Iac Mean
1.60846
In Ch Ikey
NNICRUQPODTGRU-MRVPVSSYSA-NZKSZEJFBGODIJW-GMDXDWKASA-N
Is Chiral
0
Ob Score
12.60512.6052075212.60520848.36152648.3615264348.362
Suppress
0
Tcm Name
紫苏叶;欧洲蕨;杏仁
Chi V 3 C
0.56513
Chi V 3 P
3.33823
Es Sum D O
0
Es Sum T N
9.163
E Adj Equ
261.678
E Adj Mag
354.413
Hba Count
2
Hbd Count
4
Iac Total
61.1216
Jurs Rasa
0.62164
Jurs Rncg
0.14478
Jurs Rncs
6.01923
Jurs Rpcg
0.18798
Jurs Rpcs
1.86148
Jurs Rpsa
0.37835
Jurs Sasa
483.683
Jurs Tasa
300.678
Jurs Tpsa
183.006
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
84.4188
Shadow Xz
45.8231
Shadow Yz
30.1377
Shadow Nu
3.39243
Tcm Name2
JIAN ZI SU YE;OU ZHOU JUE;Cystopteris sp;XING REN
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/5.理气药(22-22)/枳壳/structure/prunasin.mol2
Reference
2, 658, 660, 5217
Chi V 3 Ch
0
Dipole Mag
1.0944
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
38.293
Es Sum Ss O
10.575
Es Sum T Ch
0
Es Sum Ts C
1.925
Kappa 1 Am
15.8513
Kappa 2 Am
6.95468
Kappa 3 Am
3.38539
Num Hdonors
14
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
1
Es Sum Aa Ch
8.605
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.566
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-283.217
Jurs Dpsa 3
98.88
Jurs Fnsa 1
0.79277
Jurs Fnsa 2
-2.15462
Jurs Fnsa 3
-0.18032
Jurs Fpsa 1
0.20722
Jurs Fpsa 2
0.20762
Jurs Fpsa 3
0.02411
Jurs Pnsa 1
383.45
Jurs Pnsa 2
-1042.15
Jurs Pnsa 3
-87.2145
Jurs Ppsa 1
100.233
Jurs Ppsa 3
11.6656
Jurs Wnsa 1
185.468
Jurs Wnsa 2
-504.073
Jurs Wnsa 3
-42.1842
Jurs Wpsa 1
48.4812
Jurs Wpsa 3
5.64244
Num Pi Bonds
0
Tcm Name En
Acute Common PeriIIa Leaf;Bracken;Apricot Seed
Admet Psa 2 D
124.057
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
-0.549
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.916
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-0.656
Admet Ext Ppb
-14.5643
Drug Likeness
0.5650.586
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
0
Es Count S Ch3
0
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
27
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.08214
Shadow Xyfrac
0.61301
Shadow Xzfrac
0.74283
Shadow Yzfrac
0.74242
Strain Energy
42.78
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
295.106
Molecular Sasa
465.003
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4661
Shadow Ylength
9.51959
Shadow Zlength
4.26421
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C=C1)[C@@H](C#N)OC1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
409.729
Molecule Weight
133.16295.32
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.17378
Admet Solubility
-0.093
Canonical Smiles
C1=CC=C(C=C1)C(C#N)OC1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
(S)-Mandelonitrile(S)-2-Hydroxy-2-phenylacetonitrile28549-12-4(-)-mandelonitrile(S)-Benzaldehyde cyanohydrin(S)-(-)-mandelonitrile(2S)-2-hydroxy-2-phenylacetonitrileMandelonitrile, (-)-l-mandelonitrile(S)-MANDELIC ACID NITRILE
Minimized Energy
28.8
Molecular Weight
295.110
Molecular Volume
234.95
Molecular Weight
295.29295.29 g/mol
Molecule Formula
C14H17NO6
Num Macro Chains
0
Molecular Formula
C14H17NO6
Molecular Formula
C14H17NO6
Molecular Formula
C14H17NO6C8H7NO
Num Rotatable Bonds
14
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
211.155
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.897
Admet Ext Hepatotoxic
-9.85493
Admet Unknown Alog P98
0
Molecular Surface Area
293.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
123.17
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.454
Admet Ext Ppb Applicability#Md
10.8801
Fda Maximum Daily Dose (Fdamdd)
0.0070.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7234
Admet Ext Ppb Applicability#Mdpvalue
0.549451
Molecular Fractional Polar Surface Area
0.419
Admet Ext Hepatotoxic Applicability#Md
6.578
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0365
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999412
Quantitative Estimate Of Drug Likeness（Qed）
0.565