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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11222
- Core Entity Id
- 15638
- Source Entity Count
- 1
- Preferred Name
- Arborine
- Name En
- Pubchem Id
- 63123
- Smiles Canonical
- CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
- Molecular Formula
- C16H14N2O
- Molecular Weight
- 250.3010
- Inchikey
- XVPZRKIQCKKYNE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
- Isomeric Smiles
- CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 2.5243
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7000
- Polar Surface Area
- 32.6700
- Molecular Volume
- 208.8800
- Alogp
- 2.7340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arborine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arborine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arborine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
arborine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Benzyl-1-methylquinazolin-4(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Benzyl-1-methylquinazolin-4(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-benzyl-1-methylquinazol-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-benzyl-1-methylquinazol-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-benzyl-1-methylquinazolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-benzyl-1-methylquinazolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6873-15-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6873-15-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Arborin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arborin
Role
alias
Source
HERB_v2
Preferred
No
Name
D5JUH3HNWF
Role
alias
Source
itcmdb_public
Preferred
No
Name
D5JUH3HNWF
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-D5JUH3HNWF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-D5JUH3HNWF
Role
alias
Source
itcmdb_public
Preferred
No
Name
臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Benzyl-1-methylquinazolin-4(1H)-one2-benzyl-1-methylquinazol-4-one2-benzyl-1-methylquinazolin-4-one6873-15-0ArborinD5JUH3HNWFGlycosinGlycosineUNII-D5JUH3HNWF臭草CHOU CAOCommon Rue
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016592
Npass
NPC300299
Tcmid
1613
Pub Chem
63123
Tcmbank
TCMBANKIN015070TCMBANKIN054304
Etcm Ingredient
Arborine
Itcmdb Generated
ITX-INGREDIENT-7DB48312F45FITX-INGREDIENT-4467BB181FEE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.21584
Jx
1.89889
Jy
1.96128
Bic
0.66197
Cic
1.03208
Phi
2.87638
Sic
0.75703
Log D
2.734
Sc 0
19
Sc 1
21
Sc 2
29
Alog P
2.734
Chi 0
13.2423
Chi 1
9.25402
Chi 2
8.18408
In Ch I
InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
Mol Wt
250.301
Pmi X
79.5982
Energy
53.31
Sc 3 C
6
Sc 3 P
39
Smiles
CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
Zagreb
100
Chi 3 C
1.0711
Chi 3 P
7.06003
Chi V 0
10.7059
Chi V 1
6.2409
Chi V 2
4.57172
Kappa 1
13.9592
Kappa 2
6.18549
Kappa 3
3.02958
Mol Log P
2.5243
Sc 3 Ch
0
Alog P Mr
74.496
Chi 3 Ch
0
Dipole X
3.48997
Dipole Y
-3.44872
Dipole Z
-0.02757
Iac Mean
1.42915
In Ch Ikey
XVPZRKIQCKKYNE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
臭草
Admet Bbb
0.185
Chi V 3 C
0.48272
Chi V 3 P
3.31864
Es Sum D O
12.017
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
2
Hbd Count
0
Iac Total
47.162
Jurs Rasa
0.83204
Jurs Rncg
0.21137
Jurs Rncs
9.33113
Jurs Rpcg
0.56053
Jurs Rpcs
5.27996
Jurs Rpsa
0.16795
Jurs Sasa
424.391
Jurs Tasa
353.111
Jurs Tpsa
71.2799
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
74.5615
Shadow Xz
41.1633
Shadow Yz
23.2049
Shadow Nu
3.49457
Tcm Name2
CHOU CAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/572.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.90655
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.203
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.6581
Kappa 2 Am
4.68783
Kappa 3 Am
2.14723
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
17.627
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.746
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.633
Es Sum S Ch3
1.951
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.989
Jurs Dpsa 1
-317.637
Jurs Dpsa 3
35.8538
Jurs Fnsa 1
0.87422
Jurs Fnsa 2
-1.10281
Jurs Fnsa 3
-0.07361
Jurs Fpsa 1
0.12577
Jurs Fpsa 2
0.06268
Jurs Fpsa 3
0.01087
Jurs Pnsa 1
371.014
Jurs Pnsa 2
-468.019
Jurs Pnsa 3
-31.238
Jurs Ppsa 1
53.3773
Jurs Ppsa 3
4.61577
Jurs Wnsa 1
157.455
Jurs Wnsa 2
-198.623
Jurs Wnsa 3
-13.2571
Jurs Wpsa 1
22.6529
Jurs Wpsa 3
1.95889
Num Pi Bonds
0
Tcm Name En
Common Rue
Admet Psa 2 D
31.976
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.664
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
3
Num H Donors
0
Admet Alog P98
2.734
Admet Ext Ppb
2.48204
Drug Likeness
0.7
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
19
Rad Of Gyration
3.11344
Shadow Xyfrac
0.684
Shadow Xzfrac
0.78676
Shadow Yzfrac
0.7439
Strain Energy
47.33
Es Count Ss Ch2
1
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
250.111
Molecular Sasa
450.729
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5216
Shadow Ylength
8.0617
Shadow Zlength
3.86933
Admet Bbb Level
1
Isomeric Smiles
CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
Molecular Savol
399.152
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.102522
Admet Solubility
-4.01
Canonical Smiles
CN1C2=CC=CC=C2C(=O)N=C1CC3=CC=CC=C3
Herb Alias Names
6873-15-0Glycosine2-Benzyl-1-methylquinazolin-4(1H)-oneArborinGlycosin2-benzyl-1-methylquinazolin-4-oneD5JUH3HNWFUNII-D5JUH3HNWF2-benzyl-1-methylquinazol-4-one
Minimized Energy
5.98
Molecular Weight
250.110
Molecular Volume
208.88
Molecular Weight
250.29 g/mol
Num Macro Chains
0
Molecular Formula
C16H14N2O
Molecular Formula
C16H14N2O
Molecular Formula
C16H14N2O
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
47.8062
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.786
Admet Ext Hepatotoxic
-3.98156
Admet Unknown Alog P98
0
Molecular Surface Area
258.15
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
3
Molecular Polar Surface Area
32.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.106
Admet Ext Ppb Applicability#Md
9.55514
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5934
Admet Ext Ppb Applicability#Mdpvalue
0.97303
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
10.4305
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.04571
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.032277
Quantitative Estimate Of Drug Likeness（Qed）
0.700