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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10434
- Core Entity Id
- 14759
- Source Entity Count
- 1
- Preferred Name
- Alpha-phenylcinnamic acid nitrile
- Name En
- Pubchem Id
- 274352
- Smiles Canonical
- C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2
- Molecular Formula
- C15H11N
- Molecular Weight
- 205.2600
- Inchikey
- RDGWQFSLTSPRBG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H
- Isomeric Smiles
- C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 3.6419
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6860
- Polar Surface Area
- 23.7900
- Molecular Volume
- 163.2600
- Alogp
- 3.6550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Phenylcinnamic Acid Nitrile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Phenylcinnamic Acid Nitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-phenylcinnamic acid nitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-phenylcinnamic acid nitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Phenylcinnamic acid nitrile
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-phenylcinnamic acid nitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.,.beta.-Diphenylacrylonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.,.beta.-Diphenylacrylonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenenitrile, 3,3-diphenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenenitrile, 3,3-diphenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-Diphenylacrylonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-Diphenylacrylonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-diphenylprop-2-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-diphenylprop-2-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenylcinnamonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylcinnamonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3531-24-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3531-24-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Acrylonitrile, 3,3-diphenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acrylonitrile, 3,3-diphenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
B-PHENYLCINNAMONITRILE
Role
alias
Source
itcmdb_public
Preferred
No
Name
B-PHENYLCINNAMONITRILE
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Diphenylacrylonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Diphenylacrylonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Phenylcinnamonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Phenylcinnamonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-phenylcinnamicacidnitrile
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.,.beta.-Diphenylacrylonitrile2-Propenenitrile, 3,3-diphenyl-3,3-Diphenylacrylonitrile3,3-diphenylprop-2-enenitrile3-Phenylcinnamonitrile3531-24-6Acrylonitrile, 3,3-diphenyl-B-PHENYLCINNAMONITRILEbeta-Diphenylacrylonitrilebeta-Phenylcinnamonitrileα-phenylcinnamicacidnitrile
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015646
Tcmid
1708831783
Sym Map
SMIT19422
Pub Chem
274352
Tcmbank
TCMBANKIN041607
Etcm Ingredient
alpha-Phenylcinnamic acid nitrile
Itcmdb Generated
ITX-INGREDIENT-D441F552A9E2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.40563
Jx
2.48762
Jy
2.49798
Bic
0.51179
Cic
1.59436
Phi
3.15479
Sic
0.6014
Log D
3.655
Sc 0
16
Sc 1
17
Sc 2
21
Type
Other ingredients
Alog P
3.655
Chi 0
11.2173
Chi 1
7.91501
Chi 2
6.2487
In Ch I
InChI=1S/C15H11N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H
Mol Wt
205.26
Pmi X
91.1806
Energy
37.76
Sc 3 C
3
Sc 3 P
27
Smiles
C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2
Zagreb
76
Chi 3 C
0.46941
Chi 3 P
5.13266
Chi V 0
8.79806
Chi V 1
5.12232
Chi V 2
3.41916
Kappa 1
12.4567
Kappa 2
6.66666
Kappa 3
3.49519
Mol Log P
3.641880000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.491
Chi 3 Ch
0
Dipole X
-2.5421
Dipole Y
-0.4503
Dipole Z
0.0003
Iac Mean
1.17499
In Ch Ikey
RDGWQFSLTSPRBG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.613
Chi V 3 C
0.23883
Chi V 3 P
2.37847
Es Sum D O
0
Es Sum T N
8.832
E Adj Equ
172.829
E Adj Mag
226.477
Hba Count
0
Hbd Count
0
Iac Total
31.7249
Jurs Rasa
1
Jurs Rncg
0.23651
Jurs Rncs
11.743
Jurs Rpcg
0.79184
Jurs Rpcs
17.5952
Jurs Rpsa
0
Jurs Sasa
388.269
Jurs Tasa
388.269
Jurs Tpsa
0
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.3792
Shadow Xz
31.2811
Shadow Yz
24.6168
Shadow Nu
3.30421
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/6777.mol2
Reference
602
Chi V 3 Ch
0
Dipole Mag
2.58166
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
0
Es Sum T Ch
0
Es Sum Ts C
2.102
Kappa 1 Am
10.1967
Kappa 2 Am
4.95027
Kappa 3 Am
2.38763
Num Hdonors
0
Num Chains
2
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
19.884
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.13
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.587
Es Sum Dss C
0.961
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
-299.387
Jurs Dpsa 3
28.9406
Jurs Fnsa 1
0.88554
Jurs Fnsa 2
-0.72279
Jurs Fnsa 3
-0.06791
Jurs Fpsa 1
0.11445
Jurs Fpsa 2
0.01327
Jurs Fpsa 3
0.00663
Jurs Pnsa 1
343.828
Jurs Pnsa 2
-280.636
Jurs Pnsa 3
-26.3638
Jurs Ppsa 1
44.4408
Jurs Ppsa 3
2.57683
Jurs Wnsa 1
133.498
Jurs Wnsa 2
-108.962
Jurs Wnsa 3
-10.2362
Jurs Wpsa 1
17.255
Jurs Wpsa 3
1.0005
Num Pi Bonds
0
Admet Psa 2 D
22.935
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
0
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.655
Admet Ext Ppb
3.80979
Drug Likeness
0.686
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
2.74226
Shadow Xyfrac
0.64263
Shadow Xzfrac
0.81871
Shadow Yzfrac
0.79951
Strain Energy
32.86
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
205.089
Molecular Sasa
410.213
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2359
Shadow Ylength
9.05447
Shadow Zlength
3.40048
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2
Molecular Savol
366.967
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.984727
Admet Solubility
-4.306
Canonical Smiles
C1=CC=C(C=C1)C(=CC#N)C2=CC=CC=C2
Herb Alias Names
3,3-Diphenylacrylonitrile3531-24-6B-PHENYLCINNAMONITRILE3,3-diphenylprop-2-enenitrile3-Phenylcinnamonitrile2-Propenenitrile, 3,3-diphenyl-beta-Phenylcinnamonitrilebeta-DiphenylacrylonitrileAcrylonitrile, 3,3-diphenyl-.beta.,.beta.-Diphenylacrylonitrile
Minimized Energy
4.9
Molecular Weight
205.090
Molecular Volume
163.26
Molecular Weight
205.255
Num Macro Chains
0
Molecular Formula
C15H11N
Molecular Formula
C15H11N
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
57.0878
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.711
Admet Ext Hepatotoxic
-0.684081
Admet Unknown Alog P98
0
Molecular Surface Area
224.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
23.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.81097
Fda Maximum Daily Dose (Fdamdd)
0.813
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1944
Admet Ext Ppb Applicability#Mdpvalue
0.941749
Molecular Fractional Polar Surface Area
0.105
Admet Ext Hepatotoxic Applicability#Md
7.83695
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015326
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.923587
Quantitative Estimate Of Drug Likeness（Qed）
0.686